1-[2-(oxolan-3-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 567606
• 分子式: C12H14F3NO2
• 平均质量: 261.2402696
• 单一同位素质量: 261.09766335
• SMILES: c1(c(=O)n(ccc1)CCC1COCC1)C(F)(F)F
• Canonical SMILES: O=c1n(CCC2COCC2)cccc1C(F)(F)F
• InChI: InChI=1S/C12H14F3NO2/c13-12(14,15)10-2-1-5-16(11(10)17)6-3-9-4-7-18-8-9/h1-2,5,9H,3-4,6-8H2
• InChIKey: GZEBJIOXWOFPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(oxolan-3-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(oxolan-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(tetrahydrofuran-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4223024
• LogD (pH = 7.4): 1.4223024
• Log P: 1.4223024
• 摩尔折射率: 61.5251 cm^3
• 极化性: 22.197218 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: 1.24
• LOG S: -2.17
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 4