N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)methanesulfonamide

• ChemBase编号: 531844
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(NCCNCc1nc2c(c(c1)O)cc(cc2C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCNS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O3S/c1-10-6-11(2)15-13(7-10)14(19)8-12(18-15)9-16-4-5-17-22(3,20)21/h6-8,16-17H,4-5,9H2,1-3H3,(H,18,19)
• InChIKey: JQWHXEOYNVDDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)methanesulfonamide
• 别名: N-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.49974
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.57666534
• LogD (pH = 7.4): 0.8368663
• Log P: 1.0109003
• 摩尔折射率: 85.763 cm^3
• 极化性: 35.269215 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