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

• ChemBase编号: 627798
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(c(CNC(=O)c2c(O)cccc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccccc1O
• InChI: InChI=1S/C20H18N2O4/c1-25-17-10-4-5-11-18(17)26-20-14(7-6-12-21-20)13-22-19(24)15-8-2-3-9-16(15)23/h2-12,23H,13H2,1H3,(H,22,24)
• InChIKey: ZWVUXNCKYPXFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.189887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8369346
• LogD (pH = 7.4): 3.773085
• Log P: 3.837871
• 摩尔折射率: 97.4872 cm^3
• 极化性: 37.15286 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: 2.17
• LOG S: -3.03
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6