32065530 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 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 1 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 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 26 26 26 20 25 12 6 12 30 8 10 31 8 11 7 8 27 9 28 29 13 14 11 15 17 16 21 32 22 33 18 34 20 23 19 35 19 36 37 26 24 38 24 39 25 40 41 42 43 44 45 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 6 3 8 7 27 2 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 7.0983 5.2619 6.7619 4.6783 4.6783 6.2619 6.7619 5.2619 7.7619 3.732 3.732 6.2619 8.2619 8.2619 2.866 6.7619 2.866 2 2 6.3551 9.2619 9.2619 7.7564 9.7619 7.9643 5.377 5.9519 6.8695 6.1793 7.3819 4.8709 7.9519 7.9519 2.866 2.866 1.4631 1.4631 9.5719 9.5719 8.1713 10.3819 8.5307 5.2481 4.7705 5.5059 -2.9564 -0.5077 0.3583 2.0291 0.4196 1.2244 2.0904 1.2244 2.0904 1.7244 0.7244 -0.5077 1.2244 2.9564 2.2244 -1.3737 0.2244 1.7244 0.7244 -2.2873 1.2244 2.9564 -1.4782 2.0904 -2.4564 -2.4952 0.6874 2.701 2.3024 0.3583 2.6184 0.6874 3.4933 2.8444 -0.3956 2.0344 0.4144 0.6874 3.4933 -1.0175 2.0904 -2.7086 -1.8887 -2.6241 -3.1016 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 9 9 10 10 11 13 14 15 16 16 17 18 21 22 23 20 25 8 10 8 11 3 13 14 11 15 17 21 22 18 20 23 19 19 24 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 480 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 2 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 00000371E07B300000000000000000000000000000016240000030600000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532A00999A13E7CD88C6EBECCBD9B963968EEF613C8E9A7BF80800E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-furan-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methyl-3-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>)-1-(1<I>H</I>-benzimidazol-2-yl)-2-phenylethyl]-2-methylfuran-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methylfuran-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-furan-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-3-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O2/c1-14-16(11-12-26-14)21(25)24-19(13-15-7-3-2-4-8-15)20-22-17-9-5-6-10-18(17)23-20/h2-12,19H,13H2,1H3,(H,22,23)(H,24,25)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XRWHLTOKXFLXFN-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)NC(CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)N[C@H](CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.147726857 26 1 1 0 0 0 0 0 1 -1