[(4-{2-[2-(dimethylamino)ethoxy]phenyl}phenyl)methyl]dimethylamine

• ChemBase编号: 548559
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1(c2ccc(CN(C)C)cc2)c(OCCN(C)C)cccc1
• Canonical SMILES: CN(CCOc1ccccc1c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C19H26N2O/c1-20(2)13-14-22-19-8-6-5-7-18(19)17-11-9-16(10-12-17)15-21(3)4/h5-12H,13-15H2,1-4H3
• InChIKey: BYYOJAYSWQIFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[2-(dimethylamino)ethoxy]phenyl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{2-[2-(dimethylamino)ethoxy]phenyl}phenyl)methyl]dimethylamine
• 别名: ({2'-[2-(dimethylamino)ethoxy]biphenyl-4-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.747263
• LogD (pH = 7.4): 0.6038862
• Log P: 3.4228413
• 摩尔折射率: 94.2192 cm^3
• 极化性: 38.031563 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.15
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7