N-benzyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 727704
• 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(CC(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(N(CC(F)(F)F)Cc1ccccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H17F3N2O4/c1-15(2)13(23)21(14(24)25-15)9-12(22)20(10-16(17,18)19)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: PRUINPRRUZYKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: N-benzyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: N-benzyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.955068
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3021085
• LogD (pH = 7.4): 2.3021085
• Log P: 2.3021085
• 摩尔折射率: 80.9631 cm^3
• 极化性: 30.686424 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.4
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6