5-{[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 561377
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(on1)CN1CC(=O)N(c2c(c3ccccc3)cccc2)CC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c21-19(27)20-22-17(28-23-20)12-24-10-11-25(18(26)13-24)16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,21,27)
• InChIKey: ZTVNQGBKEFQEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-(2-biphenylyl)-3-oxo-1-piperazinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6976273
• LogD (pH = 7.4): 1.7063886
• Log P: 1.7065061
• 摩尔折射率: 103.9281 cm^3
• 极化性: 40.02476 Å^3
• 极化表面积: 105.56 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: 1
• Log P: 2.07
• LOG S: -3.72
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5