(2-methoxyethyl)[3-(methylsulfanyl)butyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 348632
• 分子式: C14H25NOS2
• 平均质量: 287.4844
• 单一同位素质量: 287.13775643
• SMILES: c1(c(ccs1)C)CN(CCC(SC)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)CCC(SC)C
• InChI: InChI=1S/C14H25NOS2/c1-12-6-10-18-14(12)11-15(8-9-16-3)7-5-13(2)17-4/h6,10,13H,5,7-9,11H2,1-4H3
• InChIKey: SYNURGAOHVCHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[3-(methylsulfanyl)butyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[3-(methylsulfanyl)butyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl][3-(methylthio)butyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3345015
• LogD (pH = 7.4): 1.8363606
• Log P: 3.6150033
• 摩尔折射率: 83.8806 cm^3
• 极化性: 32.587154 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.46
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 9