N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 783234
• 分子式: C17H16F4N2O2
• 平均质量: 356.3147528
• 单一同位素质量: 356.11479064
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2c(C)cc(n(c2=O)C)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F4N2O2/c1-9-4-10(2)23(3)16(25)14(9)15(24)22-8-11-5-12(17(19,20)21)7-13(18)6-11/h4-7H,8H2,1-3H3,(H,22,24)
• InChIKey: PLTRSRDIROXDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.857254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4349718
• LogD (pH = 7.4): 2.4349706
• Log P: 2.434972
• 摩尔折射率: 86.639 cm^3
• 极化性: 30.850193 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4