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

• ChemBase编号: 311057
• 分子式: C16H18FNO2
• 平均质量: 275.3180232
• 单一同位素质量: 275.13215704
• SMILES: c1(c(ccc(c1)CNCc1c(F)cccc1)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccccc2F)ccc1OC
• InChI: InChI=1S/C16H18FNO2/c1-19-15-8-7-12(9-16(15)20-2)10-18-11-13-5-3-4-6-14(13)17/h3-9,18H,10-11H2,1-2H3
• InChIKey: SYNXVLNJFVMICD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 418789-49-8
• MDL号: MFCD01135734

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51242334
• LogD (pH = 7.4): 2.2433398
• Log P: 3.0834272
• 摩尔折射率: 77.0614 cm^3
• 极化性: 29.810415 Å^3
• 极化表面积: 30.49 Å^2