{2-[2-(3,4-dimethoxyphenyl)phenoxy]ethyl}dimethylamine

• ChemBase编号: 433473
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c1(c2c(OCCN(C)C)cccc2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1ccccc1OCCN(C)C
• InChI: InChI=1S/C18H23NO3/c1-19(2)11-12-22-16-8-6-5-7-15(16)14-9-10-17(20-3)18(13-14)21-4/h5-10,13H,11-12H2,1-4H3
• InChIKey: XNXMFWCAXFKLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(3,4-dimethoxyphenyl)phenoxy]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(3,4-dimethoxyphenyl)phenoxy]ethyl}dimethylamine
• 别名: 2-[(3',4'-dimethoxybiphenyl-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): 0.10872685
• LogD (pH = 7.4): 1.799575
• Log P: 3.166102
• 摩尔折射率: 88.6029 cm^3
• 极化性: 35.917965 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: 2.99
• LOG S: -2.94
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7