3-[(3-fluorophenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 334373
• 分子式: C19H16F4N2O2
• 平均质量: 380.3361528
• 单一同位素质量: 380.11479064
• SMILES: C1(ON=C(C1)Cc1cc(F)ccc1)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)F)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F4N2O2/c20-15-6-2-3-12(8-15)9-16-10-17(27-25-16)18(26)24-11-13-4-1-5-14(7-13)19(21,22)23/h1-8,17H,9-11H2,(H,24,26)
• InChIKey: JABXQOGPDXMYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-[3-(trifluoromethyl)benzyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.854903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.11757
• LogD (pH = 7.4): 4.118078
• Log P: 4.1180983
• 摩尔折射率: 90.7125 cm^3
• 极化性: 33.70817 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.38
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5