5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-2-methoxyphenol

• ChemBase编号: 575688
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(ccc(c1)CN(Cc1c(C)cccc1)CCN(C)C)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H28N2O2/c1-16-7-5-6-8-18(16)15-22(12-11-21(2)3)14-17-9-10-20(24-4)19(23)13-17/h5-10,13,23H,11-12,14-15H2,1-4H3
• InChIKey: ZASOFNGDTZTBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-2-methoxyphenol
• 别名: 5-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.937913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36682755
• LogD (pH = 7.4): 1.9432588
• Log P: 3.274848
• 摩尔折射率: 100.7177 cm^3
• 极化性: 38.935646 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: 3.78
• LOG S: -3.81
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8