2-(2-oxo-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 451492
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(onc1CN1CC(=O)N(c2c(C#N)cccc2)CC1)C1OCCC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O3/c19-10-13-4-1-2-5-14(13)23-8-7-22(12-17(23)24)11-16-20-18(26-21-16)15-6-3-9-25-15/h1-2,4-5,15H,3,6-9,11-12H2
• InChIKey: WKRHCPWCSPTNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(2-oxo-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazin-1-yl)benzonitrile
• 别名: 2-(2-oxo-4-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 17.496914
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2581018
• LogD (pH = 7.4): 1.259307
• Log P: 1.2593224
• 摩尔折射率: 94.1383 cm^3
• 极化性: 35.448193 Å^3
• 极化表面积: 95.49 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: 7
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.49
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4