1-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 722011
• 分子式: C14H11F4NO2
• 平均质量: 301.2362528
• 单一同位素质量: 301.07259148
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: COc1cccn(c1=O)Cc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H11F4NO2/c1-21-11-6-3-7-19(13(11)20)8-9-4-2-5-10(12(9)15)14(16,17)18/h2-7H,8H2,1H3
• InChIKey: IESNRFCRTMJMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methoxypyridin-2-one
• 别名: 1-[2-fluoro-3-(trifluoromethyl)benzyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8515646
• LogD (pH = 7.4): 2.8515646
• Log P: 2.8515646
• 摩尔折射率: 70.4633 cm^3
• 极化性: 24.862442 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.34
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 4