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

• ChemBase编号: 363082
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(nc(on1)CN1CCN(C(=O)OCC)CC1)c1sccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C14H18N4O3S/c1-2-20-14(19)18-7-5-17(6-8-18)10-12-15-13(16-21-12)11-4-3-9-22-11/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: USEFYDNXLVPOKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8600918
• LogD (pH = 7.4): 1.9826715
• Log P: 1.9844811
• 摩尔折射率: 93.5383 cm^3
• 极化性: 31.897682 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.43
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3