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

• ChemBase编号: 492185
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c(OC)ccc1)O)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H28N2O2/c1-16-8-5-6-9-17(16)14-22(13-12-21(2)3)15-18-10-7-11-19(24-4)20(18)23/h5-11,23H,12-15H2,1-4H3
• InChIKey: TUBSTKAGDBQHSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.832739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17128396
• LogD (pH = 7.4): 1.7790568
• Log P: 2.9498677
• 摩尔折射率: 100.7177 cm^3
• 极化性: 38.935886 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.77
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8