methyl 4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]benzoate

• ChemBase编号: 529890
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nc(on1)CC)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1noc(n1)CC
• InChI: InChI=1S/C16H20N4O3/c1-3-14-17-16(18-23-14)20-10-8-19(9-11-20)13-6-4-12(5-7-13)15(21)22-2/h4-7H,3,8-11H2,1-2H3
• InChIKey: KBJCDYZEIBDNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.003406
• LogD (pH = 7.4): 3.0034187
• Log P: 3.0034187
• 摩尔折射率: 88.6902 cm^3
• 极化性: 32.01554 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.65
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5