2-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 518324
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(nc(on1)CN1CC(=O)N(c2c(C#N)cccc2)CC1)c1occc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H15N5O3/c19-10-13-4-1-2-5-14(13)23-8-7-22(12-17(23)24)11-16-20-18(21-26-16)15-6-3-9-25-15/h1-6,9H,7-8,11-12H2
• InChIKey: HEJDFXRCAGOZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-(4-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 17.496399
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8198789
• LogD (pH = 7.4): 1.8378092
• Log P: 1.8380427
• 摩尔折射率: 103.5762 cm^3
• 极化性: 35.26159 Å^3
• 极化表面积: 99.4 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: 2.15
• LOG S: -3.85
• 极化表面积: 99.4 Å^2
• 可自由旋转的化学键: 4