(2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 310823
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: c12c(OCO1)ccc(c2)CNCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO2S/c1-20-14-5-2-12(3-6-14)9-17-10-13-4-7-15-16(8-13)19-11-18-15/h2-8,17H,9-11H2,1H3
• InChIKey: XGAZJZDLJSKGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: (1,3-benzodioxol-5-ylmethyl)[4-(methylthio)benzyl]amine

登记号

• CAS号: 355816-47-6
• MDL号: MFCD01454420

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55156547
• LogD (pH = 7.4): 2.1232798
• Log P: 3.5075183
• 摩尔折射率: 82.4444 cm^3
• 极化性: 32.479233 Å^3
• 极化表面积: 30.49 Å^2