8-fluoro-2-({[1-(4-methanesulfonylphenyl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 606732
• 分子式: C19H19FN2O3S
• 平均质量: 374.4291632
• 单一同位素质量: 374.1100417
• SMILES: S(=O)(=O)(c1ccc(cc1)C(NCc1nc2c(c(c1)O)cccc2F)C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H19FN2O3S/c1-12(13-6-8-15(9-7-13)26(2,24)25)21-11-14-10-18(23)16-4-3-5-17(20)19(16)22-14/h3-10,12,21H,11H2,1-2H3,(H,22,23)
• InChIKey: KUUCRTPTPJGXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({[1-(4-methanesulfonylphenyl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({[1-(4-methanesulfonylphenyl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-[({1-[4-(methylsulfonyl)phenyl]ethyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.984173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.909783
• LogD (pH = 7.4): 2.3754601
• Log P: 2.5912144
• 摩尔折射率: 97.9374 cm^3
• 极化性: 39.81597 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.96
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5