2-[(6-ethyl-4-methylquinolin-2-yl)amino]-N-methylethane-1-sulfonamide

• ChemBase编号: 436144
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: S(=O)(=O)(CCNc1nc2c(c(c1)C)cc(cc2)CC)NC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NCCS(=O)(=O)NC
• InChI: InChI=1S/C15H21N3O2S/c1-4-12-5-6-14-13(10-12)11(2)9-15(18-14)17-7-8-21(19,20)16-3/h5-6,9-10,16H,4,7-8H2,1-3H3,(H,17,18)
• InChIKey: SSZCNMMHDCLHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-ethyl-4-methylquinolin-2-yl)amino]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[(6-ethyl-4-methylquinolin-2-yl)amino]-N-methylethanesulfonamide
• 别名: 2-[(6-ethyl-4-methylquinolin-2-yl)amino]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.630819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0565526
• LogD (pH = 7.4): 2.2219658
• Log P: 2.3386383
• 摩尔折射率: 86.2884 cm^3
• 极化性: 34.273224 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.33
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5