51361508 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 10 14 11 7 11 31 9 14 23 24 7 8 25 26 27 28 13 29 30 10 11 12 16 17 32 33 34 15 20 21 18 35 19 36 22 37 22 38 23 39 24 40 41 42 43 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 40 41 42 43 3.8611 6.6381 7.1733 5.1701 2.4067 8.8675 8.1244 9.8186 5.4791 4.6701 6.4302 4.6701 10.5617 4.1701 3.5823 5.5361 3.8041 5.5361 3.8041 2.5878 3.989 4.6701 2 3.4013 9.1586 8.379 7.8333 8.6129 9.5275 10.3071 7.0444 10.9766 11.0225 10.1469 6.073 3.2671 6.073 3.2671 2.3356 4.6056 4.6701 1.3834 3.6534 0.0526 -1.2346 0.4127 1.0036 3.4307 0.7728 0.1037 0.4638 0.0526 -0.5352 -0.2564 -1.5352 1.1329 1.0036 1.8126 -2.0352 -2.0352 -3.0352 -3.0352 1.7081 2.7262 -3.5352 2.5171 3.5352 1.3202 1.1545 -0.4438 -0.278 -0.0836 0.0821 1.0191 0.6722 1.5478 1.5937 -1.7252 -1.7252 -3.3452 -3.3452 1.1417 2.791 -4.1552 2.4523 4.1016 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 9 12 12 15 15 16 17 18 19 20 21 10 14 9 14 23 24 10 16 17 20 21 18 19 22 22 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B30000000000000000000000000000001600000003C400000000000000001F000001E00100000000C0CC19E043E8492C81440A803B57754048288203F622008D8A1BD6CD80E66FECCB5B99F3968E6F601D8E987BCC8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-5-phenyl-2-(4-pyridyl)oxazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-5-phenyl-2-pyridin-4-yl-4-oxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-5-phenyl-2-pyridin-4-yl-1,3-oxazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-5-phenyl-2-pyridin-4-yl-1,3-oxazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-5-phenyl-2-pyridin-4-yl-1,3-oxazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-5-phenyl-2-(4-pyridyl)oxazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N3O2/c1-2-3-11-21-18(23)16-17(14-7-5-4-6-8-14)24-19(22-16)15-9-12-20-13-10-15/h4-10,12-13H,2-3,11H2,1H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOAFWIGTSRGFOW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C1=C(OC(=N1)C2=CC=NC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C1=C(OC(=N1)C2=CC=NC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.147726857 24 0 0 0 0 0 0 0 1 -1