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

• ChemBase编号: 583476
• 分子式: C19H15FN2O5
• 平均质量: 370.3312032
• 单一同位素质量: 370.09649981
• SMILES: c1(cc(=O)c(co1)OC)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H15FN2O5/c1-25-17-11-26-16(9-14(17)23)18(24)22-10-12-5-4-8-21-19(12)27-15-7-3-2-6-13(15)20/h2-9,11H,10H2,1H3,(H,22,24)
• InChIKey: DFLSEBHXFMSBMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2457352
• LogD (pH = 7.4): 2.2457857
• Log P: 2.24579
• 摩尔折射率: 95.9047 cm^3
• 极化性: 35.69693 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6