{2-[2-(2,6-dimethoxy-4-methylphenyl)phenoxy]ethyl}dimethylamine

• ChemBase编号: 598830
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(cc(cc1OC)C)OC)c1c(OCCN(C)C)cccc1
• Canonical SMILES: COc1cc(C)cc(c1c1ccccc1OCCN(C)C)OC
• InChI: InChI=1S/C19H25NO3/c1-14-12-17(21-4)19(18(13-14)22-5)15-8-6-7-9-16(15)23-11-10-20(2)3/h6-9,12-13H,10-11H2,1-5H3
• InChIKey: OLOBMYDMXHKNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(2,6-dimethoxy-4-methylphenyl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(2,6-dimethoxy-4-methylphenyl)phenoxy]ethyl}dimethylamine
• 别名: 2-[(2',6'-dimethoxy-4'-methylbiphenyl-2-yl)oxy]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6347746
• LogD (pH = 7.4): 2.3315818
• Log P: 3.6795232
• 摩尔折射率: 93.6441 cm^3
• 极化性: 37.689804 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.2
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7