2-chloro-4-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)benzamide

• ChemBase编号: 726218
• 分子式: C14H13ClN2O2
• 平均质量: 276.71822
• 单一同位素质量: 276.06655535
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H13ClN2O2/c1-7-5-11(14(19)17-8(7)2)9-3-4-10(13(16)18)12(15)6-9/h3-6H,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: HKVPWHMWHRIOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)benzamide
• IUPAC传统名: 2-chloro-4-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)benzamide
• 别名: 2-chloro-4-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.637938
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5850682
• LogD (pH = 7.4): 1.5850489
• Log P: 1.5850687
• 摩尔折射率: 76.4817 cm^3
• 极化性: 28.018248 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.52
• 极化表面积: 75.95 Å^2
• 可自由旋转的化学键: 2