2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 672750
• 分子式: C16H17F3N2O4
• 平均质量: 358.3123896
• 单一同位素质量: 358.11404169
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O4/c1-15(2)13(23)21(14(24)25-15)9-12(22)20(3)8-10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3
• InChIKey: OEEJPKWSDPFUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.078033
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2248607
• LogD (pH = 7.4): 2.2248607
• Log P: 2.2248607
• 摩尔折射率: 81.4867 cm^3
• 极化性: 30.670696 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5