3-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methylbenzamide

• ChemBase编号: 616573
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(CNC(=O)c2c(c(O)ccc2)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C21H20N2O4/c1-14-16(8-5-9-17(14)24)20(25)23-13-15-7-6-12-22-21(15)27-19-11-4-3-10-18(19)26-2/h3-12,24H,13H2,1-2H3,(H,23,25)
• InChIKey: HEQQHWGWVFIWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methylbenzamide
• IUPAC传统名: 3-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methylbenzamide
• 别名: 3-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.282585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7011642
• LogD (pH = 7.4): 3.6956718
• Log P: 3.7012923
• 摩尔折射率: 102.5284 cm^3
• 极化性: 38.91575 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.93
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6