6141494 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 8 8 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 13 18 21 7 8 23 6 13 27 7 9 7 10 22 9 11 12 24 25 26 14 28 15 29 16 15 30 31 17 32 18 33 19 20 34 21 35 36 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 6 4 7 10 22 3 1 16 13 32 17 33 18 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 8.2619 10.7564 4.6783 6.7619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 2.866 2.866 7.7619 2 2 8.2619 9.2619 9.7619 9.3551 10.0983 10.9643 6.8819 4.8709 7.2988 7.0719 6.2249 6.4519 2.866 2.866 1.4631 1.4631 7.9519 9.5719 8.7487 10.0335 11.5307 1.3934 -1.3093 2.1981 0.5273 0.5886 1.3934 1.3934 1.8934 0.8933 2.2594 2.3934 0.3933 0.5273 1.8934 0.8933 -0.3387 -0.3387 -1.2047 -2.1183 -2.7874 -2.2874 1.3934 2.7874 1.9494 2.7963 2.5694 -0.0096 3.0134 -0.2267 2.2034 0.5833 -0.8756 0.1982 -2.2472 -3.404 -2.5396 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 8 8 9 11 12 14 18 19 20 18 21 7 8 7 9 10 9 11 12 14 15 15 19 20 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300000000000000000000000000000016240000030000000000000005801FC00001E0010000000082CE1970633D4B6C99440A801AF72F40082882DA532A00999A13E7CD88C6EB2C4BD9B963928ECD613C8E9A79800000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-furyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-furanyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-furyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N3O2/c1-11(16-18-13-6-2-3-7-14(13)19-16)17-15(20)9-8-12-5-4-10-21-12/h2-11H,1H3,(H,17,20)(H,18,19)/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAQNWNFHRDNAKC-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.116426730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2N1)NC(=O)C=CC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2N1)NC(=O)/C=C/C3=CC=CO3 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 2021.05.07 281.116426730 21 1 0 1 1 1 0 0 1 -1