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

• ChemBase编号: 442772
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1c(noc1CN1CCN(C(=O)OCC)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O5/c1-2-23-17(22)21-7-5-20(6-8-21)10-15-18-16(19-26-15)12-3-4-13-14(9-12)25-11-24-13/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: RRJOQRDGRFSVRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8313382
• LogD (pH = 7.4): 2.0287504
• Log P: 2.031949
• 摩尔折射率: 102.4153 cm^3
• 极化性: 35.690823 Å^3
• 极化表面积: 90.16 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: 8
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.76
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 3