49798927 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 8 8 8 8 7 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 3 -1 8 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 20 21 21 22 22 23 24 25 25 26 26 27 28 17 19 16 8 8 9 14 15 10 16 32 15 23 27 10 11 29 30 31 12 13 21 33 22 34 23 35 36 17 20 19 20 25 26 37 24 38 24 39 40 42 27 41 28 43 28 44 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 9 5 10 11 29 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 43 44 6.4103 8.4939 2 2.866 10.9939 8.4939 12.5328 2.866 9.9939 9.4939 9.4939 9.9939 8.4939 11.5817 11.5817 7.9939 6.9939 5.4641 5.4641 6.4103 9.4939 7.9939 12.5328 8.4939 4.5981 4.5981 3.732 3.732 10.3039 10.0765 9.3863 8.1839 10.6139 8.1839 11.3901 11.3901 6.6029 9.8039 7.3739 13.0344 4.5981 8.1839 4.5981 3.1951 0.3603 2.0311 1.6651 3.1651 -0.567 0.299 -0.067 2.1651 -0.567 0.299 -1.433 -2.299 -1.433 -1.376 0.242 1.1651 1.1651 1.6651 0.6651 1.9698 -3.1651 -2.299 -1.067 -3.1651 2.1651 0.1651 1.6651 0.6651 -0.0301 0.5111 0.9096 -0.2379 -2.299 -0.8961 -1.9657 0.8317 2.5591 -3.702 -2.299 -1.4314 2.7851 -3.702 -0.4549 0.3551 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 9 11 11 12 13 14 17 18 18 18 19 21 22 25 26 27 17 19 14 15 15 23 10 12 13 21 22 23 20 19 20 25 26 24 24 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 563 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07BB80000000000000000000000000000016240000030600000000000004801FC00001E00140000000C2CC19A043DD6D7DC5440A902B577770282882D3532A029C881DE7CCA8E6E3284BDBF973928ECD61398E9A7BCDFA3FE00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-imidazol-1-yl-2-phenyl-ethyl)-5-nitro-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]-5-nitro-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)-5-nitro-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)-5-nitro-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)-5-nitro-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)-5-nitro-coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N4O4/c25-20(19-11-15-10-16(24(26)27)6-7-18(15)28-19)22-12-17(23-9-8-21-13-23)14-4-2-1-3-5-14/h1-11,13,17H,12H2,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POHISOOOOXJVGV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.11715500 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=CC3=C(O2)C=CC(=C3)[N+](=O)[O-])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=C(O2)C=CC(=C3)[N+](=O)[O-])N4C=CN=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.11715500 28 1 0 1 0 0 0 0 1 -1