3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}benzonitrile

• ChemBase编号: 493879
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N#Cc1cc(CN(CC(CO)C)Cc2ccccc2)ccc1
• Canonical SMILES: OCC(CN(Cc1ccccc1)Cc1cccc(c1)C#N)C
• InChI: InChI=1S/C19H22N2O/c1-16(15-22)12-21(13-17-6-3-2-4-7-17)14-19-9-5-8-18(10-19)11-20/h2-10,16,22H,12-15H2,1H3
• InChIKey: OMWRTQJNKKSYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}benzonitrile
• IUPAC传统名: 3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}benzonitrile
• 别名: 3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}benzonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 1.9506766
• Log P: 3.3443933
• 摩尔折射率: 90.509 cm^3
• 极化性: 34.980217 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.440261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26894718

Provided by Chembridge

• Log P: 3.33
• LOG S: -3.45
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1