4-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methoxybenzamide

• ChemBase编号: 653056
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H18ClN3O2/c1-20(2)15-11(5-4-8-18-15)10-19-16(21)13-7-6-12(17)9-14(13)22-3/h4-9H,10H2,1-3H3,(H,19,21)
• InChIKey: MVYBVRHVKGYDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methoxybenzamide
• IUPAC传统名: 4-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methoxybenzamide
• 别名: 4-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methoxybenzamide

理论计算性质

JChem

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.850327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9573332
• LogD (pH = 7.4): 2.6747658
• Log P: 2.7032378
• 摩尔折射率: 88.4989 cm^3
• 极化性: 32.92738 Å^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.05