2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-methylphenol

• ChemBase编号: 628648
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: c1(c(c(ccc1)C)O)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc(c1O)C)Cc1ccccc1C)C
• InChI: InChI=1S/C20H28N2O/c1-16-8-5-6-10-18(16)14-22(13-12-21(3)4)15-19-11-7-9-17(2)20(19)23/h5-11,23H,12-15H2,1-4H3
• InChIKey: JFSLDCPTXDZUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-methylphenol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-methylphenol
• 别名: 2-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}-6-methylphenol

理论计算性质

JChem

• Log P: 3.4710505
• 摩尔折射率: 99.2957 cm^3
• 极化性: 38.216515 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.740876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7638335
• LogD (pH = 7.4): 2.3475897

Provided by Chembridge

• Log P: 4.33
• LOG S: -3.59
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1