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

• ChemBase编号: 655537
• 分子式: C12H12F3NO3
• 平均质量: 275.2237896
• 单一同位素质量: 275.07692791
• SMILES: N1(C(=O)OCC1CO)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCC1COC(=O)N1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H12F3NO3/c13-12(14,15)10-4-2-1-3-8(10)5-16-9(6-17)7-19-11(16)18/h1-4,9,17H,5-7H2
• InChIKey: MIBFLVKKAXVRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-3-{[2-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 4-(hydroxymethyl)-3-{[2-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• 别名: 4-(hydroxymethyl)-3-[2-(trifluoromethyl)benzyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.014726
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8368167
• LogD (pH = 7.4): 1.8368167
• Log P: 1.8368167
• 摩尔折射率: 60.4627 cm^3
• 极化性: 22.638302 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4