52232500 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 17 18 18 19 19 20 20 22 22 23 24 25 26 26 26 27 27 27 28 28 28 7 14 21 27 23 26 24 28 16 9 16 33 15 9 10 29 30 31 32 11 12 18 34 19 35 14 20 22 17 16 17 36 21 38 21 39 23 37 25 40 24 25 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 3.7891 7.8113 2.866 4.5981 6.6804 5.2791 4.0981 5.4602 5.8669 6.048 5.6412 7.0425 4.5981 4.5981 5.0981 5.6859 5.4071 6.229 7.6303 3.732 7.2235 5.4641 3.732 4.5981 5.4641 2 7.4046 5.4641 5.0295 4.9462 6.2976 6.3809 4.6625 5.0246 7.2947 5.9967 3.1951 5.9768 8.2469 6.001 6.001 2.31 1.4631 1.69 7.971 7.1524 6.8382 5.1541 6.001 5.7741 -1.729 5.9032 -5.3168 -6.3168 -0.0735 0.9446 -0.7779 2.6672 1.7536 3.4762 4.3897 3.3717 -3.3168 -2.3168 -0.7779 0.0311 -1.729 5.1988 4.1807 -3.8168 5.0942 -3.8168 -4.8168 -5.3168 -4.8168 -4.8168 6.8168 -6.8168 3.1132 2.3205 1.3076 2.1003 1.0094 4.4546 2.8053 -1.9206 -3.5068 5.7652 4.1159 -3.5068 -5.1268 -4.2798 -4.5068 -5.3537 7.069 7.3832 6.5646 -7.3537 -7.1268 -6.2798 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 10 10 11 12 13 13 14 15 18 19 20 22 23 24 7 14 15 11 12 18 19 20 22 17 17 21 21 23 25 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000016000000030600000000000000001D000001E00140000000C0CC19E06328692D00400A903A57252008208002622002898A1BEECDA0D663A84B59B9431AA66D6198AE9C7FFECBCCE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]isoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-3-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,4-dimethoxyphenyl)-<I>N</I>-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]isoxazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O5/c1-25-16-7-4-14(5-8-16)10-11-22-21(24)17-13-19(28-23-17)15-6-9-18(26-2)20(12-15)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJXYQSFMGGLGGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.15287181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CCNC(=O)C2=NOC(=C2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CCNC(=O)C2=NOC(=C2)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.15287181 28 0 0 0 0 0 0 0 1 -1