N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide

• ChemBase编号: 550584
• 分子式: C20H17FN2O4
• 平均质量: 368.3583832
• 单一同位素质量: 368.11723525
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)O)OC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1O)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H17FN2O4/c1-26-18-11-13(8-9-16(18)24)19(25)23-12-14-5-4-10-22-20(14)27-17-7-3-2-6-15(17)21/h2-11,24H,12H2,1H3,(H,23,25)
• InChIKey: DYVLNSGFWUQHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.958379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.330368
• LogD (pH = 7.4): 3.3188155
• Log P: 3.3305728
• 摩尔折射率: 97.7036 cm^3
• 极化性: 36.847263 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: 2.19
• LOG S: -3.76
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6