3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 826622
• 分子式: C11H9F4NO2
• 平均质量: 263.1882728
• 单一同位素质量: 263.05694141
• SMILES: C1(=O)N(Cc2cc(C(F)(F)F)cc(c2)F)CCO1
• Canonical SMILES: Fc1cc(CN2CCOC2=O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F4NO2/c12-9-4-7(3-8(5-9)11(13,14)15)6-16-1-2-18-10(16)17/h3-5H,1-2,6H2
• InChIKey: ACWZJYHJUSNTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-[3-fluoro-5-(trifluoromethyl)benzyl]-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): 2.6098535
• LogD (pH = 7.4): 2.6098535
• Log P: 2.6098535
• 摩尔折射率: 54.7166 cm^3
• 极化性: 20.01341 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3