3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase编号: 854208
• 分子式: C11H9F4NO3
• 平均质量: 279.1876728
• 单一同位素质量: 279.05185603
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)OCC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCOC1=O
• InChI: InChI=1S/C11H9F4NO3/c1-18-10-8(14)6(12)5(7(13)9(10)15)4-16-2-3-19-11(16)17/h2-4H2,1H3
• InChIKey: XLVUTWSLQCVGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
• 别名: 3-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0024395
• LogD (pH = 7.4): 2.0024395
• Log P: 2.0024395
• 摩尔折射率: 55.8553 cm^3
• 极化性: 20.718596 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: 1.6
• LOG S: -2.6
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3