ethyl 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate

• ChemBase编号: 608417
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(oc(nn1)C1CC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C12H18N4O3/c1-2-18-12(17)16-7-5-15(6-8-16)11-14-13-10(19-11)9-3-4-9/h9H,2-8H2,1H3
• InChIKey: AYHOVHXFWNKLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6999531
• LogD (pH = 7.4): 0.6999534
• Log P: 0.6999534
• 摩尔折射率: 69.4189 cm^3
• 极化性: 25.487463 Å^3
• 极化表面积: 71.7 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: -0.78
• LOG S: -2.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4