4-methyl-7-(methylsulfanyl)-2-(oxolan-2-ylmethyl)quinoline

• ChemBase编号: 356227
• 分子式: C16H19NOS
• 平均质量: 273.39316
• 单一同位素质量: 273.11873523
• SMILES: c12nc(cc(c1ccc(c2)SC)C)CC1OCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)CC1CCCO1
• InChI: InChI=1S/C16H19NOS/c1-11-8-12(9-13-4-3-7-18-13)17-16-10-14(19-2)5-6-15(11)16/h5-6,8,10,13H,3-4,7,9H2,1-2H3
• InChIKey: VTYMAHZNDHTROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-(methylsulfanyl)-2-(oxolan-2-ylmethyl)quinoline
• IUPAC传统名: 4-methyl-7-(methylsulfanyl)-2-(oxolan-2-ylmethyl)quinoline
• 别名: 4-methyl-7-(methylthio)-2-(tetrahydrofuran-2-ylmethyl)quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8218665
• LogD (pH = 7.4): 3.9307766
• Log P: 3.932365
• 摩尔折射率: 80.7349 cm^3
• 极化性: 32.72802 Å^3
• 极化表面积: 22.12 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: 0
• Log P: 3.17
• LOG S: -3.9
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 3