58505479 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 8 8 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 1 1 1 1 4 -1 8 1 1 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 16 17 18 21 8 8 15 17 41 16 19 42 28 10 11 15 29 12 30 31 13 32 33 14 34 35 14 36 37 38 39 16 40 18 20 43 44 45 22 46 22 23 47 24 25 26 48 27 49 28 50 28 51 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 15 6 9 16 40 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 5.5361 4.9483 3.675 2 3.732 3.5471 5.7172 2.866 3.7281 4.3159 2.7336 3.9092 2.3269 2.9146 4.1349 5.1294 3.9538 3.366 6.7117 2.366 2.866 2.057 2.866 3.732 2 3.732 2 2.866 4.3447 4.7466 4.8299 2.132 2.7768 4.5108 3.8659 1.8962 1.8129 3.0855 2.3574 3.5183 2.9305 5.465 6.6469 7.3283 6.7765 2.0016 1.4674 4.269 1.4631 4.269 1.4631 1.8968 1.0878 -0.5677 -5.6555 -5.6555 2.1059 3.6194 -5.1555 3.8284 4.6374 3.933 5.551 4.8465 5.6555 2.9149 2.8104 1.1923 0.3833 3.5148 0.3833 -1.1555 -0.5677 -2.1555 -2.6555 -2.6555 -3.6555 -3.6555 -4.1555 3.7636 4.1915 4.9842 3.783 3.3145 5.701 6.1695 5.2925 4.4998 6.2515 5.9273 2.9797 2.1707 4.1858 2.8982 3.45 4.1315 0.8849 -0.7593 -2.3455 -2.3455 -3.9655 -3.9655 8 8 5 8 8 8 8 8 8 8 8 8 3 3 15 18 20 21 23 23 24 25 26 27 18 21 6 20 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 565 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 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 00000371E07B380000000000000000000000000000012000000030600000000000000001C000001E00140000000D2CC1980432C482D044408902A5525302820800242200288881CE6CCA0E663284B5BF973928E4D61198E98798DFF3FE08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxo-ethyl]-5-(4-nitrophenyl)furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-nitrophenyl)-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>S</I>)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-nitrophenyl)furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-nitrophenyl)furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxidanylidene-ethyl]-5-(4-nitrophenyl)furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-cyclohexyl-2-keto-2-(methylamino)ethyl]-5-(4-nitrophenyl)-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N3O5/c1-21-20(25)18(14-5-3-2-4-6-14)22-19(24)17-12-11-16(28-17)13-7-9-15(10-8-13)23(26)27/h7-12,14,18H,2-6H2,1H3,(H,21,25)(H,22,24)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XRLVDZAHRFPRDF-SFHVURJKSA-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 2021.05.07 385.16377084 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C(C1CCCCC1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)[C@H](C1CCCCC1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.16377084 28 1 1 0 0 0 0 0 1 -1