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

• ChemBase编号: 563359
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2sccc2)CC1)c1sccc1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4O2S2/c21-16(13-4-2-10-24-13)20-7-5-19(6-8-20)11-14-17-15(18-22-14)12-3-1-9-23-12/h1-4,9-10H,5-8,11H2
• InChIKey: CRENETPVUPIVIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5953782
• LogD (pH = 7.4): 2.6671233
• Log P: 2.6681192
• 摩尔折射率: 104.7265 cm^3
• 极化性: 35.560883 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.35
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4