66965834 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 50 51 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 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 2 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 20 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 29 29 30 19 6 7 31 6 8 16 19 43 6 9 10 8 11 13 17 21 18 22 12 32 14 19 14 33 34 16 20 25 24 23 35 23 36 26 27 37 38 39 40 41 42 44 28 45 29 46 28 47 30 48 49 30 50 51 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 50 51 4.3319 3.5949 4.9887 6.064 3.5 4 4.3319 5.1979 4 2.5 4.3319 5.1979 6.064 6.064 6.93 6.064 3.5 2 5.1979 6.93 5 2 2.5 5.1979 7.8239 6.064 7.8239 5.1979 8.73 8.73 2.9882 3.795 6.6009 6.6009 3.81 1.38 5 5.62 5 2.5369 1.69 1.4631 6.6009 2.19 4.661 7.8168 6.064 7.8168 4.661 9.2657 9.2657 2.0691 -1.5979 -2.4027 2.0691 -3.3718 -2.5057 -0.9309 -1.4309 -4.2378 -3.3718 0.0691 0.5691 -0.9309 0.0691 3.5691 3.0691 -5.1038 -4.2378 1.5691 4.5691 -4.2378 -2.5057 -5.1038 3.5691 3.0345 5.0691 5.1038 4.5691 3.5483 4.59 -1.4701 0.3791 -1.2409 0.3791 -5.6407 -4.2378 -4.8578 -4.2378 -3.6178 -2.1957 -1.9688 -2.8157 1.7591 -5.6407 3.2591 2.4145 5.6891 5.7238 4.8791 3.2363 4.902 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 7 7 8 9 10 11 12 13 15 15 15 16 17 18 20 20 24 25 26 27 29 6 7 6 8 9 10 8 11 13 17 18 12 14 14 16 20 25 24 23 23 26 27 28 29 28 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 599 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003060C1800000000058C1F400001E00100000000C08819F0033D0F6C99000A8032772740082802DA512A00999213074D88868B2C09D91942108689402C8C9A71C89C09E88000240001200201000048000240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylphenyl)-N-(1-naphthyl)-3H-benzimidazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylphenyl)-N-(1-naphthalenyl)-3H-benzimidazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylphenyl)-<I>N</I>-naphthalen-1-yl-3<I>H</I>-benzimidazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylphenyl)-N-naphthalen-1-yl-3H-benzimidazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylphenyl)-N-naphthalen-1-yl-3H-benzimidazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dimethylphenyl)-N-(1-naphthyl)-3H-benzimidazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H21N3O/c1-16-7-5-8-17(2)24(16)25-27-22-14-13-19(15-23(22)28-25)26(30)29-21-12-6-10-18-9-3-4-11-20(18)21/h3-15H,1-2H3,(H,27,28)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNUULKFLMKCROT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)C2=NC3=C(N2)C=C(C=C3)C(=O)NC4=CC=CC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)C2=NC3=C(N2)C=C(C=C3)C(=O)NC4=CC=CC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.168462302 30 0 0 0 0 0 0 0 1 -1