3-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzonitrile

• ChemBase编号: 754574
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: N#Cc1cc(CN(Cc2c(C)cccc2)CCN(C)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H25N3/c1-17-7-4-5-10-20(17)16-23(12-11-22(2)3)15-19-9-6-8-18(13-19)14-21/h4-10,13H,11-12,15-16H2,1-3H3
• InChIKey: INGDRBGHOOVQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzonitrile
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzonitrile
• 别名: 3-{[[2-(dimethylamino)ethyl](2-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): 0.6172156
• LogD (pH = 7.4): 2.209339
• Log P: 4.027278
• 摩尔折射率: 97.9952 cm^3
• 极化性: 37.691692 Å^3
• 极化表面积: 30.27 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: 4.03
• LOG S: -4.14
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 7