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

• ChemBase编号: 310878
• 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)CNCCc1ccc(F)cc1)OC
• Canonical SMILES: COc1cc(OC)ccc1CNCCc1ccc(cc1)F
• InChI: InChI=1S/C17H20FNO2/c1-20-16-8-5-14(17(11-16)21-2)12-19-10-9-13-3-6-15(18)7-4-13/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: RYBQDTJLXFWGGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355382-64-8
• MDL号: MFCD01135672

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27019382
• LogD (pH = 7.4): 1.6177431
• Log P: 3.3720884
• 摩尔折射率: 81.8164 cm^3
• 极化性: 31.57589 Å^3
• 极化表面积: 30.49 Å^2