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

• ChemBase编号: 310962
• 分子式: C16H18FNO2
• 平均质量: 275.3180232
• 单一同位素质量: 275.13215704
• SMILES: c1(c(CNCc2ccc(F)cc2)cccc1OC)OC
• Canonical SMILES: COc1cccc(c1OC)CNCc1ccc(cc1)F
• InChI: InChI=1S/C16H18FNO2/c1-19-15-5-3-4-13(16(15)20-2)11-18-10-12-6-8-14(17)9-7-12/h3-9,18H,10-11H2,1-2H3
• InChIKey: WNGUYSAZLYGHJL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355382-48-8
• MDL号: MFCD01135620

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47377393
• LogD (pH = 7.4): 2.2005062
• Log P: 3.0834272
• 摩尔折射率: 77.0614 cm^3
• 极化性: 29.810799 Å^3
• 极化表面积: 30.49 Å^2