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

• ChemBase编号: 788246
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(C#N)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1C#N)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H20N4O/c1-2-21(11-15-7-4-3-6-14(15)10-18)12-16-19-17(22-20-16)13-8-5-9-13/h3-4,6-7,13H,2,5,8-9,11-12H2,1H3
• InChIKey: LGCPCFSYRJJDQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4046128
• LogD (pH = 7.4): 3.4678094
• Log P: 3.4686778
• 摩尔折射率: 86.2512 cm^3
• 极化性: 32.305702 Å^3
• 极化表面积: 65.95 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.96
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6