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

• ChemBase编号: 470061
• 分子式: C12H12F3NO2
• 平均质量: 259.2243896
• 单一同位素质量: 259.08201329
• SMILES: C1(=O)N(Cc2cc(C(F)(F)F)ccc2C)CCO1
• Canonical SMILES: FC(c1ccc(c(c1)CN1CCOC1=O)C)(F)F
• InChI: InChI=1S/C12H12F3NO2/c1-8-2-3-10(12(13,14)15)6-9(8)7-16-4-5-18-11(16)17/h2-3,6H,4-5,7H2,1H3
• InChIKey: YRKGGZGHEOMEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-methyl-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): 2.980573
• LogD (pH = 7.4): 2.980573
• Log P: 2.980573
• 摩尔折射率: 59.5414 cm^3
• 极化性: 21.852306 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: 2.47
• LOG S: -3.2
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3