N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 342006
• 分子式: C15H14FNO5
• 平均质量: 307.2737632
• 单一同位素质量: 307.08560077
• SMILES: c1(cc(=O)c(co1)O)C(=O)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1occ(c(=O)c1)O)C
• InChI: InChI=1S/C15H14FNO5/c1-8(9-3-4-13(21-2)10(16)5-9)17-15(20)14-6-11(18)12(19)7-22-14/h3-8,19H,1-2H3,(H,17,20)
• InChIKey: QQEBJAWVLBLVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5146495
• LogD (pH = 7.4): 1.5034695
• Log P: 1.514794
• 摩尔折射率: 77.6381 cm^3
• 极化性: 28.754189 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.83
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4