946201 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 17 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 23 23 23 14 8 9 16 23 7 8 24 9 11 22 12 13 11 10 14 15 22 17 25 18 26 19 20 27 17 18 28 29 21 30 21 31 32 33 34 35 1 1 1 1 1 1 1 1 2 1 3 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 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 6.4903 4.6456 2.866 2.866 4.8147 2.3503 2.866 3.732 5.3147 6.3092 3.8366 3.732 2 6.897 6.716 2.866 3.732 2 7.8916 7.7105 8.2983 3.0934 2 2.3291 4.269 1.4631 6.3516 4.269 1.4631 8.256 7.9627 8.9149 1.69 1.4631 2.31 3.288 0.9269 -3.1664 0.8336 2.536 3.6664 -0.1664 1.3336 1.67 1.5655 2.3281 -0.6664 -0.6664 2.3745 0.6519 -2.1664 -1.6664 -1.6664 2.27 0.5474 1.3564 2.9973 -3.6664 1.1436 -0.3564 -0.3564 0.1504 -1.9764 -1.9764 2.7716 -0.019 1.2916 -3.1295 -3.9764 -4.2033 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 8 10 10 12 13 14 15 16 16 19 20 8 9 9 11 12 13 11 14 15 17 18 19 20 17 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B300004000000000000000000000000016000000030600000000000000001D000001E02100000000C0E819E2232C692C81440B80725725404A288202F7720088821A77ED90EE6F2C5B7BB9F3928E4D411D8ED87B8C8208E00400000000100000080000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-5-(4-methoxyanilino)oxazole-4-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-5-(4-methoxyanilino)-4-oxazolecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-5-[(4-methoxyphenyl)amino]-1,3-oxazole-4-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-5-(p-anisidino)oxazole-4-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H12ClN3O2/c1-22-12-8-6-11(7-9-12)20-17-15(10-19)21-16(23-17)13-4-2-3-5-14(13)18/h2-9,20H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RXBBQCAWCVEWFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.0618043 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H12ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3Cl)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.0618043 23 0 0 0 0 0 0 0 1 -1