ethyl 4-(5-ethyl-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 712163
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)ncoc1CC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ncoc1CC
• InChI: InChI=1S/C13H19N3O4/c1-3-10-11(14-9-20-10)12(17)15-5-7-16(8-6-15)13(18)19-4-2/h9H,3-8H2,1-2H3
• InChIKey: PFDYLGGTFWGHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-ethyl-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-ethyl-1,3-oxazole-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37117666
• LogD (pH = 7.4): 0.3711767
• Log P: 0.3711767
• 摩尔折射率: 71.6344 cm^3
• 极化性: 26.957048 Å^3
• 极化表面积: 75.88 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: -0.74
• LOG S: -1.93
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4