[(3,4-dimethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine

• ChemBase编号: 310959
• 分子式: C17H20FNO2
• 平均质量: 289.3446032
• 单一同位素质量: 289.14780711
• SMILES: c1(c(ccc(c1)CNCCc1ccc(F)cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C17H20FNO2/c1-20-16-8-5-14(11-17(16)21-2)12-19-10-9-13-3-6-15(18)7-4-13/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: AZNZUVZVQAEQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine
• 别名: (3,4-dimethoxybenzyl)[2-(4-fluorophenyl)ethyl]amine

登记号

• CAS号: 355381-83-8
• MDL号: MFCD01135301

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18640469
• LogD (pH = 7.4): 1.2068661
• Log P: 3.3720884
• 摩尔折射率: 81.8164 cm^3
• 极化性: 31.577192 Å^3
• 极化表面积: 30.49 Å^2