6-fluoro-2-({[2-methoxy-2-(thiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 582129
• 分子式: C17H17FN2O2S
• 平均质量: 332.3924832
• 单一同位素质量: 332.09947701
• SMILES: c12c(nc(cc1O)CNCC(c1sccc1)OC)ccc(c2)F
• Canonical SMILES: COC(c1cccs1)CNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H17FN2O2S/c1-22-16(17-3-2-6-23-17)10-19-9-12-8-15(21)13-7-11(18)4-5-14(13)20-12/h2-8,16,19H,9-10H2,1H3,(H,20,21)
• InChIKey: QJBYIOWPFNTIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[2-methoxy-2-(thiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[2-methoxy-2-(thiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[2-methoxy-2-(2-thienyl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.991294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1687077
• LogD (pH = 7.4): 2.8202984
• Log P: 3.2600038
• 摩尔折射率: 87.1186 cm^3
• 极化性: 35.022594 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.68
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6