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

• ChemBase编号: 456707
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: c12c(nc(cc1O)CNCC(Cc1cscc1)CO)ccc(c2)F
• Canonical SMILES: OCC(Cc1cscc1)CNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H19FN2O2S/c19-14-1-2-17-16(6-14)18(23)7-15(21-17)9-20-8-13(10-22)5-12-3-4-24-11-12/h1-4,6-7,11,13,20,22H,5,8-10H2,(H,21,23)
• InChIKey: IPKYJQPHFTVWOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2583966
• LogD (pH = 7.4): 1.988843
• Log P: 2.7123318
• 摩尔折射率: 92.2783 cm^3
• 极化性: 36.70824 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.93
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7