{2-[2-(2,3-dimethoxy-5-methylphenyl)phenoxy]ethyl}dimethylamine

• ChemBase编号: 537677
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1c(OCCN(C)C)cccc1
• Canonical SMILES: COc1c(OC)cc(cc1c1ccccc1OCCN(C)C)C
• InChI: InChI=1S/C19H25NO3/c1-14-12-16(19(22-5)18(13-14)21-4)15-8-6-7-9-17(15)23-11-10-20(2)3/h6-9,12-13H,10-11H2,1-5H3
• InChIKey: ZYAOWXLDNRUGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(2,3-dimethoxy-5-methylphenyl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(2,3-dimethoxy-5-methylphenyl)phenoxy]ethyl}dimethylamine
• 别名: 2-[(2',3'-dimethoxy-5'-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): 0.6307479
• LogD (pH = 7.4): 2.3256903
• Log P: 3.6795232
• 摩尔折射率: 93.6441 cm^3
• 极化性: 37.689236 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.31
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7