N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 835076
• 分子式: C18H13FN2O5
• 平均质量: 356.3046232
• 单一同位素质量: 356.08084975
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H13FN2O5/c19-12-5-1-2-6-15(12)26-18-11(4-3-7-20-18)9-21-17(24)16-8-13(22)14(23)10-25-16/h1-8,10,23H,9H2,(H,21,24)
• InChIKey: NRBGYIZHLAAXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.680332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1326213
• LogD (pH = 7.4): 2.1107714
• Log P: 2.1329625
• 摩尔折射率: 91.1535 cm^3
• 极化性: 33.80158 Å^3
• 极化表面积: 97.75 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: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5