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

• ChemBase编号: 727050
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1C(C)C)CN(Cc1oc(cc1)c1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H20N4O2/c1-13(2)19-21-18(22-25-19)12-23(3)11-15-8-9-17(24-15)16-7-5-4-6-14(16)10-20/h4-9,13H,11-12H2,1-3H3
• InChIKey: LQWJTZDBNVANHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4316633
• LogD (pH = 7.4): 3.7512035
• Log P: 3.7572665
• 摩尔折射率: 96.1084 cm^3
• 极化性: 37.172264 Å^3
• 极化表面积: 79.09 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.52
• 极化表面积: 79.09 Å^2
• 可自由旋转的化学键: 6