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

• ChemBase编号: 648748
• 分子式: C16H14F4N2O2
• 平均质量: 342.2881728
• 单一同位素质量: 342.09914058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2c(C)cc([nH]c2=O)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F4N2O2/c1-8-3-9(2)22-15(24)13(8)14(23)21-7-10-4-11(16(18,19)20)6-12(17)5-10/h3-6H,7H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: MTYQECHMHLENQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.026882
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2112947
• LogD (pH = 7.4): 2.211205
• Log P: 2.2112958
• 摩尔折射率: 81.7423 cm^3
• 极化性: 29.04535 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4