16190293 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 17 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 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 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 16 16 18 18 20 20 21 22 22 23 23 24 24 25 26 26 26 27 27 27 21 7 12 15 26 19 27 8 9 11 12 17 17 10 28 29 12 30 31 13 14 32 33 34 15 35 18 36 19 17 20 37 38 19 39 21 22 23 24 40 25 41 25 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 6.2949 6.3871 4.5981 2.866 6.3301 8.0052 6.6962 6.3301 7.1962 5.4641 5.4641 7.1962 5.4641 4.5981 4.5981 8.2839 7.6962 3.732 3.732 7.8772 6.8827 8.465 6.4759 8.0582 7.0637 5.4641 2 6.9407 6.5422 7.8067 7.4082 5.1541 4.9272 5.7741 6.001 4.5981 8.7979 8.7146 3.1951 9.0816 5.8593 8.4227 6.8116 5.7741 6.001 5.1541 1.69 1.4631 2.31 -3.0127 -1.0435 5.0442 4.0442 1.0442 -1.0435 -1.9946 2.0442 0.5442 2.5442 0.5442 -0.4558 3.5442 2.0442 4.0442 -2.8036 -1.9946 2.5442 3.5442 -3.7172 -3.8217 -4.5262 -4.7352 -5.4397 -5.5442 5.5442 3.5442 1.9366 2.6269 0.4366 1.1269 1.0812 0.2342 0.0073 3.8542 1.4242 -3.1503 -2.3576 2.2342 -4.4614 -4.8 -5.9413 -6.1106 5.0073 5.8543 6.0812 4.0812 3.2342 3.0073 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 10 10 13 14 15 18 20 20 21 22 23 24 7 12 12 17 17 13 14 15 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 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 0 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 00000371E07B300004000000000000000000000000016000000030600000000000000001D000001E02040000000C06C19B26331687181400A902237236008288092025A0298800BE8E888F6E2285BB3B94302A64C5139AA807B0D0920E20000100000140004000020000028000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-<I>N</I>-methylmethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-veratryl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22ClN3O3/c1-24(12-14-8-9-17(25-2)18(10-14)26-3)13-20-22-19(23-27-20)11-15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LHNMOZFDIZCUOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.1349693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.1349693 27 0 0 0 0 0 0 0 1 -1