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

• ChemBase编号: 311059
• 分子式: C17H20FNO2
• 平均质量: 289.3446032
• 单一同位素质量: 289.14780711
• SMILES: c1(c(ccc(c1)OC)CNCCc1cc(F)ccc1)OC
• Canonical SMILES: COc1cc(OC)ccc1CNCCc1cccc(c1)F
• InChI: InChI=1S/C17H20FNO2/c1-20-16-7-6-14(17(11-16)21-2)12-19-9-8-13-4-3-5-15(18)10-13/h3-7,10-11,19H,8-9,12H2,1-2H3
• InChIKey: ZCFZTVFHYVEJJW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355381-59-8
• MDL号: MFCD01135209

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28441963
• LogD (pH = 7.4): 1.6648693
• Log P: 3.3720884
• 摩尔折射率: 81.8164 cm^3
• 极化性: 31.576279 Å^3
• 极化表面积: 30.49 Å^2