2-(3-chloro-4-hydroxyphenyl)-N-[(4-methoxypyridin-2-yl)methyl]acetamide

• ChemBase编号: 507970
• 分子式: C15H15ClN2O3
• 平均质量: 306.7442
• 单一同位素质量: 306.07712003
• SMILES: c1(c(ccc(c1)CC(=O)NCc1nccc(c1)OC)O)Cl
• Canonical SMILES: COc1ccnc(c1)CNC(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H15ClN2O3/c1-21-12-4-5-17-11(8-12)9-18-15(20)7-10-2-3-14(19)13(16)6-10/h2-6,8,19H,7,9H2,1H3,(H,18,20)
• InChIKey: BIWXSFOZXFNWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[(4-methoxypyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[(4-methoxypyridin-2-yl)methyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[(4-methoxypyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.935066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4453561
• LogD (pH = 7.4): 1.642182
• Log P: 1.7588083
• 摩尔折射率: 79.2669 cm^3
• 极化性: 30.792105 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.68
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5