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

• ChemBase编号: 829137
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(c(CNC(=O)c2c(c(O)ccc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H17FN2O3/c1-13-15(7-4-9-17(13)24)19(25)23-12-14-6-5-11-22-20(14)26-18-10-3-2-8-16(18)21/h2-11,24H,12H2,1H3,(H,23,25)
• InChIKey: RNIWYBTXUCJIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0015397
• LogD (pH = 7.4): 3.9960449
• Log P: 4.0016656
• 摩尔折射率: 96.2816 cm^3
• 极化性: 36.06816 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: 3.24
• LOG S: -3.96
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5