5-chloro-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 579313
• 分子式: C16H15ClF2N2O3
• 平均质量: 356.7517064
• 单一同位素质量: 356.07392647
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C)F
• InChI: InChI=1S/C16H15ClF2N2O3/c1-7-12(16(23)21-8(2)13(7)17)15(22)20-6-9-10(18)4-5-11(24-3)14(9)19/h4-5H,6H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: VZYMDEZHQKUEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(2,6-difluoro-3-methoxybenzyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.668742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8270484
• LogD (pH = 7.4): 1.8250084
• Log P: 1.8270745
• 摩尔折射率: 87.1644 cm^3
• 极化性: 32.006943 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4