3,5-dihydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 548990
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(c(CNC(=O)c2cc(c(c(c2)O)C)O)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C21H20N2O5/c1-13-16(24)10-15(11-17(13)25)20(26)23-12-14-6-5-9-22-21(14)28-19-8-4-3-7-18(19)27-2/h3-11,24-25H,12H2,1-2H3,(H,23,26)
• InChIKey: GVUFUHPSPKCKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: 3,5-dihydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methylbenzamide
• 别名: 3,5-dihydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.999271
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3975337
• LogD (pH = 7.4): 3.3869917
• Log P: 3.397727
• 摩尔折射率: 104.5093 cm^3
• 极化性: 39.536446 Å^3
• 极化表面积: 100.91 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: 6
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.76
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 6