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

• ChemBase编号: 743949
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(c(CNC(=O)CO)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: OCC(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C15H16N2O4/c1-20-12-6-2-3-7-13(12)21-15-11(5-4-8-16-15)9-17-14(19)10-18/h2-8,18H,9-10H2,1H3,(H,17,19)
• InChIKey: ZPCRLANQKFUQJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.138225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81995714
• LogD (pH = 7.4): 0.8200124
• Log P: 0.8200138
• 摩尔折射率: 76.538 cm^3
• 极化性: 29.651575 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: -0.57
• LOG S: -2.13
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6