N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 387066
• 分子式: C14H15F3N2O3
• 平均质量: 316.2757096
• 单一同位素质量: 316.10347701
• SMILES: C1(=O)N(CC(=O)N(Cc2c(C(F)(F)F)cccc2)C)CCO1
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CN1CCOC1=O
• InChI: InChI=1S/C14H15F3N2O3/c1-18(12(20)9-19-6-7-22-13(19)21)8-10-4-2-3-5-11(10)14(15,16)17/h2-5H,6-9H2,1H3
• InChIKey: FXNBRQVKQBTUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.375153
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5855445
• LogD (pH = 7.4): 1.5855445
• Log P: 1.5855445
• 摩尔折射率: 72.2004 cm^3
• 极化性: 26.882124 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5