[(2-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 311024
• 分子式: C16H19NOS
• 平均质量: 273.39316
• 单一同位素质量: 273.11873523
• SMILES: c1(c(OC)cccc1)CNCc1ccc(SC)cc1
• Canonical SMILES: COc1ccccc1CNCc1ccc(cc1)SC
• InChI: InChI=1S/C16H19NOS/c1-18-16-6-4-3-5-14(16)12-17-11-13-7-9-15(19-2)10-8-13/h3-10,17H,11-12H2,1-2H3
• InChIKey: VYOGBOUZLZXXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: [(2-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: (2-methoxybenzyl)[4-(methylthio)benzyl]amine

登记号

• CAS号: 353779-34-7
• MDL号: MFCD01135411

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9541853
• LogD (pH = 7.4): 2.6408598
• Log P: 3.7266135
• 摩尔折射率: 83.1407 cm^3
• 极化性: 32.570858 Å^3
• 极化表面积: 21.26 Å^2