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

• ChemBase编号: 729883
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)c(c(ccc1)C)O
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H17FN2O3/c1-13-6-4-8-15(18(13)24)19(25)23-12-14-7-5-11-22-20(14)26-17-10-3-2-9-16(17)21/h2-11,24H,12H2,1H3,(H,23,25)
• InChIKey: YVMIZNGGMZTBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.565485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.65124
• LogD (pH = 7.4): 4.6231656
• Log P: 4.6516657
• 摩尔折射率: 96.2816 cm^3
• 极化性: 36.06932 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.54
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5