1-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 749093
• 分子式: C11H12F3NO3
• 平均质量: 263.2130896
• 单一同位素质量: 263.07692791
• SMILES: c1(c(=O)n(CC2OCCOC2)ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccn(c1=O)CC1OCCOC1)(F)F
• InChI: InChI=1S/C11H12F3NO3/c12-11(13,14)9-2-1-3-15(10(9)16)6-8-7-17-4-5-18-8/h1-3,8H,4-7H2
• InChIKey: ZQJODXKQVGTXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79480666
• LogD (pH = 7.4): 0.79480666
• Log P: 0.79480666
• 摩尔折射率: 58.0198 cm^3
• 极化性: 21.187658 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.76
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3