49771552 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 9 9 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 10 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 25 25 25 13 14 10 11 24 25 24 11 12 29 11 15 9 10 26 27 13 14 15 16 17 18 19 28 22 30 23 31 21 32 21 33 22 23 24 36 34 35 37 38 39 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 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 36 37 38 39 6.0349 6.397 3.8366 2 3.732 2.866 4.6456 5.2215 6.216 4.8147 3.732 2.866 6.6227 6.8038 5.3147 2 3.732 7.6172 7.7983 2.866 8.205 2 3.732 2.866 2 5.2647 4.6199 5.9313 2.3291 1.4631 4.269 7.8694 8.1627 1.4631 4.269 8.8216 1.38 2 2.62 4.9715 1.5264 2.023 -3.9715 -3.9715 0.5285 0.6217 3.1444 3.249 2.2309 1.0285 -0.4715 4.1625 2.44 1.3649 -0.9715 -0.9715 4.267 2.5445 -2.4715 3.458 -1.9715 -1.9715 -3.4715 -4.9715 3.7629 3.2944 1.3001 0.8385 -0.6615 -0.6615 4.8334 2.0429 -2.2815 -2.2815 3.5228 -4.9715 -5.5915 -4.9715 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 9 9 10 12 12 13 14 16 17 18 19 20 20 10 11 11 15 13 14 15 16 17 18 19 22 23 21 21 22 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B318000000000000000000000000000016000000030600000000000000001D000001F00100000000C0CC19A0E3FDC92C81440A802B4F77C048288293F422009D801AB6CC98E2632C0BDB98D31086CD60358E9A798D9A39E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[5-[(2,6-difluorophenyl)methyl]oxazol-2-yl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-[(2,6-difluorophenyl)methyl]-2-oxazolyl]amino]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[5-[[2,6-bis(fluoranyl)phenyl]methyl]-1,3-oxazol-2-yl]amino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(2,6-difluorobenzyl)oxazol-2-yl]amino]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14F2N2O3/c1-24-17(23)11-5-7-12(8-6-11)22-18-21-10-13(25-18)9-14-15(19)3-2-4-16(14)20/h2-8,10H,9H2,1H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FRADCESZWTYYNN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.09724864 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14F2N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)NC2=NC=C(O2)CC3=C(C=CC=C3F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)NC2=NC=C(O2)CC3=C(C=CC=C3F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.09724864 25 0 0 0 0 0 0 0 1 -1