1-ethyl-4-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

• ChemBase编号: 563298
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1C(c2onc(c2)C)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C16H22N4O4/c1-3-18-7-8-19(16(23)15(18)22)10-14(21)20-6-4-5-12(20)13-9-11(2)17-24-13/h9,12H,3-8,10H2,1-2H3
• InChIKey: UGIPNWNAWQZIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.356081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0733066
• LogD (pH = 7.4): -1.0733024
• Log P: -1.0733024
• 摩尔折射率: 85.8844 cm^3
• 极化性: 32.46899 Å^3
• 极化表面积: 86.96 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: -1.59
• LOG S: -1.59
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4