{[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine

• ChemBase编号: 278393
• 分子式: C11H17NO2S
• 平均质量: 227.32318
• 单一同位素质量: 227.09799979
• SMILES: c1c(c(cc(c1OC)OC)CNC)SC
• Canonical SMILES: CNCc1cc(OC)c(cc1SC)OC
• InChI: InChI=1S/C11H17NO2S/c1-12-7-8-5-9(13-2)10(14-3)6-11(8)15-4/h5-6,12H,7H2,1-4H3
• InChIKey: MDGZZRGMXCAYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine
• IUPAC传统名: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine
• 别名: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine

登记号

• MDL号: MFCD20233469
• PubChem SID: 164334303
• PubChem CID: 53626266

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2338606
• LogD (pH = 7.4): 0.16627906
• Log P: 1.8444693
• 摩尔折射率: 64.9913 cm^3
• 极化性: 25.452854 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.741

产品相关信息

• 纯度: 95%