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

• ChemBase编号: 487614
• 分子式: C18H17ClN4O2S
• 平均质量: 388.87118
• 单一同位素质量: 388.07607448
• SMILES: n1c(noc1CN1CCN(C(=O)c2sccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H17ClN4O2S/c19-14-4-1-3-13(11-14)17-20-16(25-21-17)12-22-6-8-23(9-7-22)18(24)15-5-2-10-26-15/h1-5,10-11H,6-9,12H2
• InChIKey: SBMBWRCFRJAVJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.0
• LOG S: -3.18
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 112.6414 cm^3
• 极化性: 38.73227 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4811764
• LogD (pH = 7.4): 3.591079
• Log P: 3.5926766