2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 426010
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(CCn1c(c2c(nc3c(c2)cccc3)OC)ncc1)N(C)C
• Canonical SMILES: COc1nc2ccccc2cc1c1nccn1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N4O3S/c1-20(2)25(22,23)11-10-21-9-8-18-16(21)14-12-13-6-4-5-7-15(13)19-17(14)24-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: UJRMZVSUELOXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[2-(2-methoxyquinolin-3-yl)imidazol-1-yl]-N,N-dimethylethanesulfonamide
• 别名: 2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2573061
• LogD (pH = 7.4): 1.5834421
• Log P: 1.5904299
• 摩尔折射率: 105.7242 cm^3
• 极化性: 39.22028 Å^3
• 极化表面积: 77.32 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: 0
• Log P: 1.99
• LOG S: -3.53
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5