2-(2-hydroxyphenyl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 532830
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(CNC(=O)Cc2c(O)cccc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cc1ccccc1O
• InChI: InChI=1S/C21H20N2O4/c1-26-18-10-4-5-11-19(18)27-21-16(8-6-12-22-21)14-23-20(25)13-15-7-2-3-9-17(15)24/h2-12,24H,13-14H2,1H3,(H,23,25)
• InChIKey: VOUDYDCTUYOKBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1679091
• LogD (pH = 7.4): 3.1624618
• Log P: 3.1680365
• 摩尔折射率: 101.5386 cm^3
• 极化性: 39.20513 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.7
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7