16551195 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 8 8 8 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 24 9 15 25 25 9 11 31 6 7 9 26 8 27 28 12 13 10 29 30 32 33 34 16 17 20 35 21 36 15 18 19 16 37 18 38 39 23 24 22 40 22 41 42 25 43 44 45 46 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 5 6 7 9 26 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 45 46 5.4641 9.8222 11.5923 6.3301 4.5981 4.5981 3.732 3.732 5.4641 3.732 7.1962 2.866 3.732 8.9282 8.9282 8.0622 7.1962 8.0622 9.8222 2 2.866 2 10.7282 9.8106 10.7282 4.5981 4.8101 5.2087 3.52 3.1215 6.3301 3.112 3.732 4.352 2.866 4.269 8.0622 6.6592 8.0622 1.4631 2.866 1.4631 11.2639 10.4305 9.8034 9.1906 1.2327 -0.302 -0.2914 -0.2673 -0.2673 -1.2673 0.2327 -1.7673 0.2327 -2.7673 0.2327 -0.2673 1.2327 1.2327 0.2327 -0.2673 1.2327 1.7327 1.7674 0.2327 1.7327 1.2327 1.2535 2.7673 0.2119 0.3527 -1.8499 -1.1596 -1.1847 -1.875 -0.8873 -2.7673 -3.3873 -2.7673 -0.8873 1.5427 -0.8873 1.5427 2.3527 -0.0773 2.3527 1.5427 1.5656 2.7745 3.3873 2.7601 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 7 7 11 11 12 13 14 14 14 15 17 19 20 21 23 15 25 6 12 13 16 17 20 21 15 18 19 16 18 23 22 22 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 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 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 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000D0C81980032CE82C00400880225D25800820800212200088801066CC80C2632C4B59B863A28E6D419C8E90798D8E38E88000002000800001000000400100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methyl-2-oxo-chromen-7-yl)-2-phenyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methyl-2-oxo-1-benzopyran-7-yl)-2-phenylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methyl-2-oxidanylidene-chromen-7-yl)-2-phenyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-keto-4-methyl-chromen-7-yl)-2-phenyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO3/c1-3-7-18(15-8-5-4-6-9-15)21(24)22-16-10-11-17-14(2)12-20(23)25-19(17)13-16/h4-6,8-13,18H,3,7H2,1-2H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 INFZUFVDGCQFKI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.15214353 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CC=C1)C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CC=C1)C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.15214353 25 1 0 1 0 0 0 0 1 -1