49795369 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 17 17 18 19 19 20 21 21 22 8 16 13 6 13 26 20 22 6 11 12 23 24 25 8 10 14 9 13 15 16 17 27 28 29 30 31 32 18 33 18 34 35 19 20 36 21 37 38 22 39 40 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 6.4103 5.4641 3.732 6.3638 2.866 3.732 5.4641 5.4641 4.5981 6.4103 2.866 2 4.5981 4.5981 3.732 6.9939 6.721 3.732 7.6995 6.0531 8.0102 7.3423 2.866 3.9441 4.3426 3.1951 2.246 2.866 3.486 2.31 1.4631 1.69 4.5981 3.1951 7.6139 3.1951 8.1136 5.4465 8.6168 7.5349 -0.1329 -1.8282 -1.8282 4.1219 -3.3282 -2.8282 1.1718 0.1719 -0.3281 1.4766 -4.3282 -2.8282 -1.3282 1.6718 0.1719 0.6719 2.4271 1.1718 2.6333 3.1714 3.5838 4.3282 -2.7082 -3.4108 -2.7205 -1.5182 -4.3282 -4.9482 -4.3282 -2.2912 -2.5182 -3.3651 2.2918 -0.1381 0.6719 1.4818 2.1719 3.0436 3.7117 4.9175 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 7 8 9 10 14 15 17 17 19 21 8 16 20 22 8 10 14 9 15 16 18 18 19 20 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 385 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001200000003C400000000000004801FC00001E00100000000D04E19A063E86D2C81440A802B977D40082882035222008D8A13C6CD80C26FECCB59B863968E6F611C8E987BCD9F28E80000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isobutyl-3-(3-pyridyl)benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methylpropyl)-3-(3-pyridinyl)-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-methylpropyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methylpropyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methylpropyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isobutyl-3-(3-pyridyl)benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N2O2/c1-12(2)9-20-18(21)15-7-3-6-14-16(11-22-17(14)15)13-5-4-8-19-10-13/h3-8,10-12H,9H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZTJOHSNWRHXQRF-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 2021.05.07 294.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CNC(=O)C1=CC=CC2=C1OC=C2C3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CNC(=O)C1=CC=CC2=C1OC=C2C3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.136827821 22 0 0 0 0 0 0 0 1 -1