5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 717343
• 分子式: C16H15ClF2N2O2
• 平均质量: 340.7523064
• 单一同位素质量: 340.07901185
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(c1cc(cc(c1)F)F)C
• Canonical SMILES: Fc1cc(cc(c1)F)C(NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C
• InChI: InChI=1S/C16H15ClF2N2O2/c1-7-13(16(23)21-9(3)14(7)17)15(22)20-8(2)10-4-11(18)6-12(19)5-10/h4-6,8H,1-3H3,(H,20,22)(H,21,23)
• InChIKey: MWYBBWBECZHNAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667068
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4012945
• LogD (pH = 7.4): 2.3992467
• Log P: 2.401321
• 摩尔折射率: 85.12 cm^3
• 极化性: 31.264837 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.0
• LOG S: -3.39
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3