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

• ChemBase编号: 333528
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(noc1CN1CCN(C(=O)OCC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H22N4O4/c1-3-24-17(22)21-10-8-20(9-11-21)12-15-18-16(19-25-15)13-4-6-14(23-2)7-5-13/h4-7H,3,8-12H2,1-2H3
• InChIKey: DCJFYIJXOKKSEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.94053
• LogD (pH = 7.4): 2.1454148
• Log P: 2.1487663
• 摩尔折射率: 103.1116 cm^3
• 极化性: 35.694775 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.26
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 3