[2-(3-methoxyphenyl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 310825
• 分子式: C17H21NOS
• 平均质量: 287.41974
• 单一同位素质量: 287.1343853
• SMILES: c1(SC)ccc(cc1)CNCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNCc1ccc(cc1)SC
• InChI: InChI=1S/C17H21NOS/c1-19-16-5-3-4-14(12-16)10-11-18-13-15-6-8-17(20-2)9-7-15/h3-9,12,18H,10-11,13H2,1-2H3
• InChIKey: UYJBCYICVJDYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: [2-(3-methoxyphenyl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: 2-(3-methoxyphenyl)-N-[4-(methylthio)benzyl]ethanamine

登记号

• CAS号: 356091-89-9
• MDL号: MFCD01817794

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81385326
• LogD (pH = 7.4): 1.7152513
• Log P: 4.015275
• 摩尔折射率: 87.8957 cm^3
• 极化性: 34.340096 Å^3
• 极化表面积: 21.26 Å^2