3-[2-(7-fluoro-4-methylquinolin-2-yl)ethyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 431857
• 分子式: C16H18FNO2S
• 平均质量: 307.3830232
• 单一同位素质量: 307.10422804
• SMILES: S1(=O)(=O)CC(CC1)CCc1nc2c(c(c1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18FNO2S/c1-11-8-14(4-2-12-6-7-21(19,20)10-12)18-16-9-13(17)3-5-15(11)16/h3,5,8-9,12H,2,4,6-7,10H2,1H3
• InChIKey: ZSXKRXHKAPCKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-fluoro-4-methylquinolin-2-yl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(7-fluoro-4-methylquinolin-2-yl)ethyl]-1λ^6-thiolane-1,1-dione
• 别名: 2-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-7-fluoro-4-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3191555
• LogD (pH = 7.4): 2.4822621
• Log P: 2.4848123
• 摩尔折射率: 80.4317 cm^3
• 极化性: 32.768482 Å^3
• 极化表面积: 47.03 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.34
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 3