46948469 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 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 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 6 10 13 13 15 32 18 24 6 7 9 8 10 11 12 13 14 26 27 17 18 14 28 29 16 30 31 19 20 21 33 34 22 35 23 36 24 37 25 38 25 39 40 41 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 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 41 7.2764 6.3301 4.5981 7.2298 6.3301 6.3301 7.2764 5.4641 5.4641 7.86 7.587 4.5981 5.4641 4.5981 4.5981 3.732 8.5655 6.9192 3.732 2.866 8.8762 2.866 2 8.2083 2 5.4641 8.48 4.0611 4.0611 4.8101 5.2087 4.0611 8.9796 6.3125 4.269 2.866 9.4828 2.866 1.4631 8.4009 1.4631 0.1171 -1.5782 -1.5782 4.3719 1.4218 0.4219 1.7266 -0.0781 1.9218 0.9219 2.6771 0.4219 -1.0782 1.4218 -2.5782 -3.0782 2.8833 3.4214 -4.0782 -2.5782 3.8338 -4.5782 -3.0782 4.5782 -4.0782 2.5418 0.9219 0.1119 1.7318 -3.1608 -2.4705 -1.2682 2.4219 3.2936 -4.3882 -1.9582 3.9617 -5.1982 -2.7682 5.1675 -4.3882 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 5 6 7 8 9 11 11 12 16 16 17 19 20 21 22 23 6 10 18 24 6 7 9 8 10 12 14 17 18 14 19 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 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 00000371E07B30000000000000000000000000000001200000003C608000000000004801FC00001E00100000000C04E19A063C86D2C81440A802B977D40082882035222008D8A13C6CD80C26FECCB59B863968E6E611C8E987BCD9F28E80000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(3-pyridyl)benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(phenylmethyl)-3-(3-pyridinyl)-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-3-pyridin-3-yl-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-pyridin-3-yl-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(phenylmethyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-3-(3-pyridyl)benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16N2O2/c24-21(23-12-15-6-2-1-3-7-15)18-10-4-9-17-19(14-25-20(17)18)16-8-5-11-22-13-16/h1-11,13-14H,12H2,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BBVAAPQQSAPCRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4 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 2021.05.07 328.121177757 25 0 0 0 0 0 0 0 1 -1