2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N-methylethane-1-sulfonamide

• ChemBase编号: 326296
• 分子式: C13H16FN3O3S
• 平均质量: 313.3478432
• 单一同位素质量: 313.08964061
• SMILES: S(=O)(=O)(CCNCc1nc2c(c(c1)O)cccc2F)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C13H16FN3O3S/c1-15-21(19,20)6-5-16-8-9-7-12(18)10-3-2-4-11(14)13(10)17-9/h2-4,7,15-16H,5-6,8H2,1H3,(H,17,18)
• InChIKey: XXXVTPASTYRTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N-methylethanesulfonamide
• 别名: 2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.966217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1020483
• LogD (pH = 7.4): 0.1608567
• Log P: 0.27894863
• 摩尔折射率: 76.0208 cm^3
• 极化性: 31.442564 Å^3
• 极化表面积: 91.32 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: 3
• Log P: 1.09
• LOG S: -1.41
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5