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

• ChemBase编号: 552970
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-20(17-7-4-14-27-17)24-12-10-23(11-13-24)15-19-21-18(22-26-19)9-8-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2
• InChIKey: XSOWIGOKSPESBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3660905
• LogD (pH = 7.4): 3.410903
• Log P: 3.4115055
• 摩尔折射率: 106.3728 cm^3
• 极化性: 39.680027 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.24
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6