6-fluoro-2-({[3-(methylsulfanyl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 627107
• 分子式: C14H17FN2OS
• 平均质量: 280.3609832
• 单一同位素质量: 280.10456239
• SMILES: c12c(nc(cc1O)CNCCCSC)ccc(c2)F
• Canonical SMILES: CSCCCNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C14H17FN2OS/c1-19-6-2-5-16-9-11-8-14(18)12-7-10(15)3-4-13(12)17-11/h3-4,7-8,16H,2,5-6,9H2,1H3,(H,17,18)
• InChIKey: AGLMVTHVDHXBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[3-(methylsulfanyl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[3-(methylsulfanyl)propyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[3-(methylthio)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.954918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03775838
• LogD (pH = 7.4): 1.6801839
• Log P: 2.4943774
• 摩尔折射率: 76.7397 cm^3
• 极化性: 30.984245 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.76
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6