208905 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 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 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 27 28 28 28 28 30 30 30 31 31 32 32 32 33 34 34 34 35 35 35 14 16 10 48 23 34 26 35 9 27 29 11 12 43 20 29 53 33 11 14 36 37 38 13 39 40 15 41 42 44 45 18 19 17 22 21 27 23 46 24 47 21 25 49 25 50 26 26 51 52 31 29 30 54 55 32 56 57 33 58 59 60 61 62 63 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 14 36 3 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 11.5263 9.7942 4.5981 2.866 14.0673 14.1244 8.0622 14.9904 13.7583 9.7942 8.9282 7.1962 6.3301 10.6603 5.4641 12.3923 13.2583 5.4641 4.5981 14.1244 14.1244 12.3923 4.5981 3.732 13.2583 3.732 13.2583 15.8564 14.9904 15.8564 12.4493 16.7224 12.7583 3.732 2 9.2573 8.5297 9.3267 6.7976 7.5947 6.7287 5.9316 8.0622 10.2617 11.0588 6.001 4.5981 9.2573 14.6613 11.8554 3.1951 13.2583 15.5273 16.467 16.0685 15.2458 15.6444 11.8597 16.4124 17.2594 17.0324 12.3939 3.422 3.1951 4.042 2.31 1.4631 1.69 1.2306 2.2306 -1.7694 -0.7694 2.8184 -2.2694 1.2306 -0.7694 3.7694 1.2306 0.7306 0.7306 1.2306 0.7306 0.7306 0.7306 1.2306 -0.2694 1.2306 -0.2694 0.7306 -0.2694 -0.7694 0.7306 -0.7694 -0.2694 2.2306 -2.2694 -1.7694 -3.2694 2.8184 -3.7694 3.7694 -2.2694 -0.2694 1.5406 0.2556 0.2556 0.2556 0.2556 1.7055 1.7055 1.8506 0.2556 0.2556 -0.5794 1.8506 2.5406 1.0406 -0.5794 1.0406 -1.3894 -0.4594 -2.3771 -1.6868 -3.1618 -3.852 2.6268 -4.3064 -4.0794 -3.2325 4.271 -1.7325 -2.5794 -2.8064 0.2675 0.0406 -0.8064 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 15 15 16 16 17 18 19 20 20 22 23 24 27 31 9 27 33 2 18 19 17 22 21 23 24 21 25 25 26 26 31 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 612 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B380000000000000000000000000000016000000030600000000000000001D000001E00140800000C1CE19A063EC692D00600A902B57752008208002522002898A13EECDA0F373EC4B59B8639EAE7F419DBE9C7BCD8B28E20400140000840004080028000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxy-propoxy]-3-isoxazol-5-yl-phenyl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3-(5-isoxazolyl)phenyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanyl-propoxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-(homoveratrylamino)-2-hydroxy-propoxy]-3-isoxazol-5-yl-phenyl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CGUIWXDBHIFQJV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.23693578 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H33N3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)C3=CC=NO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)C3=CC=NO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.23693578 35 1 0 1 0 0 0 0 1 3