46111871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 30 30 31 31 32 33 33 34 35 35 35 36 36 36 37 37 37 16 17 9 23 27 35 29 36 32 37 11 12 16 17 19 53 18 11 14 15 38 39 40 13 41 42 17 43 44 45 46 47 48 49 50 18 22 20 51 52 21 54 55 24 25 23 56 26 27 57 28 58 30 31 29 29 59 32 60 33 61 34 34 62 63 64 65 66 67 68 69 70 71 72 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8.0622 6.3301 11.3769 4.5981 2.866 10.5148 8.9282 7.1962 10.7078 9.7942 9.7942 8.0622 8.0622 10.6603 8.9282 8.9282 7.1962 9.7942 6.3301 6.3301 5.4641 9.8988 10.8769 5.4641 4.5981 11.2836 4.5981 3.732 3.732 10.6959 12.2782 11.1026 12.6849 12.0971 5.4641 2 10.9215 9.2573 10.0063 10.4048 7.4516 7.8501 8.6728 8.2742 10.9703 11.1972 10.3503 9.2382 8.3913 8.6182 5.7196 6.1181 7.7331 6.9407 6.5422 9.438 6.001 4.5981 3.1951 10.0793 12.6426 13.3015 12.3493 5.7741 6.001 5.1541 1.69 1.4631 2.31 10.3551 11.1737 11.4879 -1.9694 1.0306 -2.3059 7.0306 6.0306 -6.617 -0.4694 2.5306 -1.5627 1.0306 0.0306 0.0306 1.0306 1.5306 1.5306 -1.4694 1.5306 -1.9694 3.0306 4.0306 4.5306 -2.964 -3.1719 5.5306 4.0306 -4.0854 6.0306 4.5306 5.5306 -4.8944 -4.19 -5.808 -5.1035 -5.9125 7.5306 5.5306 -7.5306 0.7206 -0.5521 0.1382 0.1382 -0.5521 0.9229 1.6132 0.9936 1.8406 2.0675 2.0675 1.8406 0.9936 3.1382 2.4479 2.8406 3.9229 4.6132 -3.3788 5.8406 3.4106 4.2206 -4.8296 -3.6884 -5.1683 -6.4789 6.9936 7.8406 8.0675 6.0675 5.2206 4.9936 -7.7827 -8.097 -7.2784 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 18 21 21 22 24 25 26 26 27 28 30 31 32 33 9 23 18 22 24 25 23 27 28 30 31 29 29 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B380000000000000000000000000000016000000030600000000000000001D000001E00140000000D0CC19E06328693D00400A903A57252008208002622002898A1BEECDA0D663A84F59B9431AA66D6198AE9C7FFD8B28E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxo-propyl]-N-isobutyl-5-(3-methoxyphenyl)isoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-3-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-5-(3-methoxyphenyl)-<I>N</I>-(2-methylpropyl)-1,2-oxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxidanylidene-propyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(homoveratrylamino)-3-keto-propyl]-N-isobutyl-5-(3-methoxyphenyl)isoxazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H35N3O6/c1-19(2)18-31(28(33)23-17-25(37-30-23)21-7-6-8-22(16-21)34-3)14-12-27(32)29-13-11-20-9-10-24(35-4)26(15-20)36-5/h6-10,15-17,19H,11-14,18H2,1-5H3,(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CAZNREXTSOYMOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.25258584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H35N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CN(CCC(=O)NCCC1=CC(=C(C=C1)OC)OC)C(=O)C2=NOC(=C2)C3=CC(=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CN(CCC(=O)NCCC1=CC(=C(C=C1)OC)OC)C(=O)C2=NOC(=C2)C3=CC(=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.25258584 37 0 0 0 0 0 0 0 1 -1