1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-2,3-dione

• ChemBase编号: 373491
• 分子式: C10H11F3N4O3
• 平均质量: 292.2145496
• 单一同位素质量: 292.07832489
• SMILES: c1(nc(on1)CN1C(=O)C(=O)N(CC1)CC)C(F)(F)F
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N4O3/c1-2-16-3-4-17(8(19)7(16)18)5-6-14-9(15-20-6)10(11,12)13/h2-5H2,1H3
• InChIKey: TWOFLBQFHZEXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50698924
• LogD (pH = 7.4): 0.50698924
• Log P: 0.50698924
• 摩尔折射率: 60.6397 cm^3
• 极化性: 21.72602 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.92
• LOG S: -1.86
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4