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

• ChemBase编号: 451336
• 分子式: C11H9F4NO2
• 平均质量: 263.1882728
• 单一同位素质量: 263.05694141
• SMILES: c1(c(c(c(c(c1F)F)C)F)F)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1Cc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C11H9F4NO2/c1-5-7(12)9(14)6(10(15)8(5)13)4-16-2-3-18-11(16)17/h2-4H2,1H3
• InChIKey: KTTNVWAXZJZUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6735322
• LogD (pH = 7.4): 2.6735322
• Log P: 2.6735322
• 摩尔折射率: 54.4333 cm^3
• 极化性: 19.86773 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.95
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2