46913220 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 14 20 13 6 11 12 7 13 29 12 18 7 8 26 27 28 9 10 16 30 17 31 18 32 33 14 19 19 20 22 21 34 21 35 36 37 23 38 24 39 25 40 25 41 42 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 6 3 7 8 26 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 4.6783 6.7619 9.2619 6.7619 10.8007 8.2619 7.7619 7.7619 6.7619 8.2619 9.8497 9.8497 6.2619 5.2619 3.732 6.2619 7.7619 10.8007 4.6783 3.732 6.7619 2.866 2.866 2 2 8.5719 8.3445 7.6542 6.4519 6.4519 8.8819 9.6581 9.6581 5.6419 8.0719 11.3023 4.8709 6.4519 2.866 2.866 1.4631 1.4631 0.8603 2.5311 -0.067 0.799 -0.567 -0.067 0.799 -0.933 -0.933 -1.799 0.742 -0.876 1.6651 1.6651 2.1651 -1.799 -2.6651 0.433 2.4698 1.1651 -2.6651 2.6651 0.6651 2.1651 1.1651 0.4699 1.0111 1.4096 0.2621 -0.3961 -1.799 1.3317 -1.4657 -1.799 -3.202 0.7974 3.0591 -3.202 3.2851 0.0451 2.4751 0.8551 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 8 8 9 10 11 14 15 15 15 16 17 20 22 23 24 14 20 11 12 12 18 7 9 10 16 17 18 19 19 20 22 21 21 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 452 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00100000000C2CC19A043D96D7CC1440A802B177740282882D3532A009C881DE3CC88E6E3284BD3F973928ECD61398A9A798DFA2EE00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-imidazol-1-yl-2-phenyl-ethyl)benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1-imidazolyl)-2-phenylethyl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-imidazol-1-yl-2-phenylethyl)-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-imidazol-1-yl-2-phenylethyl)-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-imidazol-1-yl-2-phenyl-ethyl)-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-imidazol-1-yl-2-phenyl-ethyl)coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17N3O2/c24-20(19-12-16-8-4-5-9-18(16)25-19)22-13-17(23-11-10-21-14-23)15-6-2-1-3-7-15/h1-12,14,17H,13H2,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IIVYMYBROOALQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=CC3=CC=CC=C3O2)N4C=CN=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=CC3=CC=CC=C3O2)N4C=CN=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.132076794 25 1 0 1 0 0 0 0 1 -1