4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzonitrile

• ChemBase编号: 735356
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N#Cc1ccc(CN(Cc2ccc(cc2)C)CCOC)cc1
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C19H22N2O/c1-16-3-5-18(6-4-16)14-21(11-12-22-2)15-19-9-7-17(13-20)8-10-19/h3-10H,11-12,14-15H2,1-2H3
• InChIKey: KDTKQIZMAYDMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzonitrile
• IUPAC传统名: 4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzonitrile
• 别名: 4-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2513739
• LogD (pH = 7.4): 3.0235608
• Log P: 3.9616578
• 摩尔折射率: 91.0196 cm^3
• 极化性: 34.975304 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.79
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 7