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

• ChemBase编号: 368367
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C17H22N4O4/c1-2-23-17(22)21-10-8-20(9-11-21)12-16-18-15(19-25-16)13-24-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
• InChIKey: ZTMMNZKVXDVZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(phenoxymethyl)-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): 1.9278358
• LogD (pH = 7.4): 1.9888147
• Log P: 1.9896502
• 摩尔折射率: 91.8238 cm^3
• 极化性: 35.035576 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.28
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5