2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenol

• ChemBase编号: 438725
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(CN(CCOc2c(cc(cc2)C)C)C)c(O)cccc1
• Canonical SMILES: CN(Cc1ccccc1O)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C18H23NO2/c1-14-8-9-18(15(2)12-14)21-11-10-19(3)13-16-6-4-5-7-17(16)20/h4-9,12,20H,10-11,13H2,1-3H3
• InChIKey: VIGCIEQWXVSCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenol
• IUPAC传统名: 2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenol
• 别名: 2-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.253393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1031698
• LogD (pH = 7.4): 2.671785
• Log P: 3.4096005
• 摩尔折射率: 87.2162 cm^3
• 极化性: 33.64594 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.36
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6