7-hydroxy-6-methyl-4-[2-(methylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 850266
• 分子式: C13H17NO2S
• 平均质量: 251.34458
• 单一同位素质量: 251.09799979
• SMILES: c12NC(=O)CC(c1cc(c(c2)O)C)CCSC
• Canonical SMILES: Cc1cc2C(CCSC)CC(=O)Nc2cc1O
• InChI: InChI=1S/C13H17NO2S/c1-8-5-10-9(3-4-17-2)6-13(16)14-11(10)7-12(8)15/h5,7,9,15H,3-4,6H2,1-2H3,(H,14,16)
• InChIKey: WDXNUYMMZPFGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-[2-(methylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-[2-(methylsulfanyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-[2-(methylthio)ethyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.539661
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6597233
• LogD (pH = 7.4): 2.6566436
• Log P: 2.6597626
• 摩尔折射率: 72.9659 cm^3
• 极化性: 27.270922 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3