2-chloro-N-{2-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}benzamide

• ChemBase编号: 837288
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H16ClN3O3/c1-20-10-4-6-12(16(20)23)15(22)19-9-8-18-14(21)11-5-2-3-7-13(11)17/h2-7,10H,8-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: UBQGSWSHPDPXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(1-methyl-2-oxopyridin-3-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7245962
• LogD (pH = 7.4): 0.72459614
• Log P: 0.72459644
• 摩尔折射率: 88.6041 cm^3
• 极化性: 32.887165 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.7
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5