N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 862392
• 分子式: C17H18FNO4
• 平均质量: 319.3275232
• 单一同位素质量: 319.12198628
• SMILES: c1(C(=O)NC(c2cc(c(cc2)OC)F)C)c(oc(=O)cc1C)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1c(C)cc(=O)oc1C)C
• InChI: InChI=1S/C17H18FNO4/c1-9-7-15(20)23-11(3)16(9)17(21)19-10(2)12-5-6-14(22-4)13(18)8-12/h5-8,10H,1-4H3,(H,19,21)
• InChIKey: NDUBATIWHDDZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.206622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.169322
• LogD (pH = 7.4): 2.1693225
• Log P: 2.1693227
• 摩尔折射率: 84.6257 cm^3
• 极化性: 31.734354 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.21
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4