3-(4-hydroxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 485678
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: C(=O)(NCc1ncccc1C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C20H18N2O2/c1-14-4-3-11-21-19(14)13-22-20(24)17-6-2-5-16(12-17)15-7-9-18(23)10-8-15/h2-12,23H,13H2,1H3,(H,22,24)
• InChIKey: MAROZEZZTPXGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: 4'-hydroxy-N-[(3-methylpyridin-2-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4349866
• LogD (pH = 7.4): 3.4906452
• Log P: 3.492916
• 摩尔折射率: 94.1249 cm^3
• 极化性: 37.038734 Å^3
• 极化表面积: 62.22 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: 2.9
• LOG S: -2.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4