N-[(3,4-difluorophenyl)methyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 725531
• 分子式: C16H16F2N2O2
• 平均质量: 306.3072464
• 单一同位素质量: 306.1179842
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: Fc1cc(CNC(=O)c2cc(C)c(n(c2=O)C)C)ccc1F
• InChI: InChI=1S/C16H16F2N2O2/c1-9-6-12(16(22)20(3)10(9)2)15(21)19-8-11-4-5-13(17)14(18)7-11/h4-7H,8H2,1-3H3,(H,19,21)
• InChIKey: DHUXUZHHAIBRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(3,4-difluorobenzyl)-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.654003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6998253
• LogD (pH = 7.4): 1.6998253
• Log P: 1.6998255
• 摩尔折射率: 80.8817 cm^3
• 极化性: 29.350994 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.92
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3