2,6-dihydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]benzamide

• ChemBase编号: 491673
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: C(=O)(NC(c1ccc(cc1)OC)c1ccncc1)c1c(O)cccc1O
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C20H18N2O4/c1-26-15-7-5-13(6-8-15)19(14-9-11-21-12-10-14)22-20(25)18-16(23)3-2-4-17(18)24/h2-12,19,23-24H,1H3,(H,22,25)
• InChIKey: DYULDDWYECMCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]benzamide
• 别名: 2,6-dihydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.0322485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7662544
• LogD (pH = 7.4): 3.7809482
• Log P: 3.8738012
• 摩尔折射率: 97.1966 cm^3
• 极化性: 37.01738 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.11
• LOG S: -3.38
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5