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

• ChemBase编号: 655041
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)O)Cl)cccn1)N(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H16ClN3O2/c1-19(2)14-11(4-3-7-17-14)9-18-15(21)10-5-6-13(20)12(16)8-10/h3-8,20H,9H2,1-2H3,(H,18,21)
• InChIKey: NFIWMJCYJYDPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.043291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7970023
• LogD (pH = 7.4): 1.9688152
• Log P: 2.1753678
• 摩尔折射率: 84.0166 cm^3
• 极化性: 31.034733 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.05
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4