2-chloro-N-(2-{[2-(dimethylamino)pyridin-3-yl]formamido}ethyl)benzamide

• ChemBase编号: 736146
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(c(nccc1)N(C)C)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNC(=O)c1cccnc1N(C)C
• InChI: InChI=1S/C17H19ClN4O2/c1-22(2)15-13(7-5-9-19-15)17(24)21-11-10-20-16(23)12-6-3-4-8-14(12)18/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: DISWHWZVCWHWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[2-(dimethylamino)pyridin-3-yl]formamido}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{[2-(dimethylamino)pyridin-3-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.500085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8457042
• LogD (pH = 7.4): 2.0098808
• Log P: 2.012473
• 摩尔折射率: 95.4872 cm^3
• 极化性: 35.117832 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6