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

• ChemBase编号: 655991
• 分子式: C18H12F2N2O5
• 平均质量: 374.2950864
• 单一同位素质量: 374.07142793
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H12F2N2O5/c19-12-4-3-11(6-13(12)20)27-18-10(2-1-5-21-18)8-22-17(25)16-7-14(23)15(24)9-26-16/h1-7,9,24H,8H2,(H,22,25)
• InChIKey: VVNPNYICLMNZOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.681691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2753139
• LogD (pH = 7.4): 2.253542
• Log P: 2.2756643
• 摩尔折射率: 91.3699 cm^3
• 极化性: 33.578148 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: 0.75
• LOG S: -2.57
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5