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

• ChemBase编号: 666866
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)O)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H17FN2O3/c1-13-11-14(8-9-17(13)24)19(25)23-12-15-5-4-10-22-20(15)26-18-7-3-2-6-16(18)21/h2-11,24H,12H2,1H3,(H,23,25)
• InChIKey: LLDJPBRGGNZADS-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-methylbenzamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-3-methylbenzamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.841328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0014143
• LogD (pH = 7.4): 3.9863176
• Log P: 4.0016656
• 摩尔折射率: 96.2816 cm^3
• 极化性: 36.066742 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: 3.23
• LOG S: -3.95
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5