4-ethyl-7,7-dimethyl-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 118883
• 分子式: C14H16N2OS
• 平均质量: 260.35464
• 单一同位素质量: 260.09833414
• SMILES: c1(c(c2c(nc1S)CC(CC2=O)(C)C)CC)C#N
• Canonical SMILES: CCc1c2C(=O)CC(Cc2nc(c1C#N)S)(C)C
• InChI: InChI=1S/C14H16N2OS/c1-4-8-9(7-15)13(18)16-10-5-14(2,3)6-11(17)12(8)10/h4-6H2,1-3H3,(H,16,18)
• InChIKey: XDNJIYOTWTYIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7,7-dimethyl-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 4-ethyl-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydroquinoline-3-carbonitrile
• 别名: 4-ethyl-2-mercapto-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

登记号

• MDL号: MFCD00435842
• PubChem SID: 162098534
• PubChem CID: 44669113

理论计算性质

• Acid pKa: 7.307369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0197234
• LogD (pH = 7.4): 2.696067
• Log P: 3.0261853
• 摩尔折射率: 74.4568 cm^3
• 极化性: 28.30158 Å^3
• 极化表面积: 53.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.876

产品相关信息

• 纯度: 95+%