4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide

• ChemBase编号: 858561
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: c1(c(cc(cc1)Cl)O)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H16ClN3O2/c1-9-7-10(2)19-14(18-9)5-6-17-15(21)12-4-3-11(16)8-13(12)20/h3-4,7-8,20H,5-6H2,1-2H3,(H,17,21)
• InChIKey: WLHRPJIIRHPXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide
• IUPAC传统名: 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide
• 别名: 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 7.452518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7736225
• LogD (pH = 7.4): 2.5053797
• Log P: 2.7791793
• 摩尔折射率: 81.4888 cm^3
• 极化性: 30.6924 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.62
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4