2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-N-methylethane-1-sulfonamide

• ChemBase编号: 750421
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(CCNCc1nc2c(c(c1)O)c(ccc2C)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C15H21N3O3S/c1-10-4-5-11(2)15-14(10)13(19)8-12(18-15)9-17-6-7-22(20,21)16-3/h4-5,8,16-17H,6-7,9H2,1-3H3,(H,18,19)
• InChIKey: IHLOVYDASUWMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-N-methylethanesulfonamide
• 别名: 2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.338721
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2649852
• LogD (pH = 7.4): 1.0365989
• Log P: 1.1630895
• 摩尔折射率: 85.8868 cm^3
• 极化性: 35.269424 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: 1.9
• LOG S: -2.17
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5