N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,6-dihydroxybenzamide

• ChemBase编号: 358855
• 分子式: C19H15FN2O4
• 平均质量: 354.3318032
• 单一同位素质量: 354.10158519
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)c(O)cccc1O
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C19H15FN2O4/c20-13-6-1-2-9-16(13)26-19-12(5-4-10-21-19)11-22-18(25)17-14(23)7-3-8-15(17)24/h1-10,23-24H,11H2,(H,22,25)
• InChIKey: YCHBXASDGSQIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,6-dihydroxybenzamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,6-dihydroxybenzamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,6-dihydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.038102
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.483377
• LogD (pH = 7.4): 4.394574
• Log P: 4.4846787
• 摩尔折射率: 93.2213 cm^3
• 极化性: 34.949364 Å^3
• 极化表面积: 91.68 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: 5
• 质子供体: 3
• Log P: 3.83
• LOG S: -4.47
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5