2-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}benzonitrile

• ChemBase编号: 397637
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N#Cc1c(CN(C2CC(OCC2)(C)C)CC)cccc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccccc1C#N
• InChI: InChI=1S/C17H24N2O/c1-4-19(16-9-10-20-17(2,3)11-16)13-15-8-6-5-7-14(15)12-18/h5-8,16H,4,9-11,13H2,1-3H3
• InChIKey: KCMYEMXMNCBEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}benzonitrile
• IUPAC传统名: 2-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}benzonitrile
• 别名: 2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12979612
• LogD (pH = 7.4): 1.6121213
• Log P: 2.7858846
• 摩尔折射率: 82.6034 cm^3
• 极化性: 32.076424 Å^3
• 极化表面积: 36.26 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.13
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4