2,6-dimethyl-N-[2-(methylsulfamoyl)ethyl]quinoline-3-carboxamide

• ChemBase编号: 737963
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(CCNC(=O)c1c(nc2c(c1)cc(cc2)C)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C15H19N3O3S/c1-10-4-5-14-12(8-10)9-13(11(2)18-14)15(19)17-6-7-22(20,21)16-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,19)
• InChIKey: UTWIFJFNZSKMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(methylsulfamoyl)ethyl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(methylsulfamoyl)ethyl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-{2-[(methylamino)sulfonyl]ethyl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.691853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5033845
• LogD (pH = 7.4): 0.51887804
• Log P: 0.51909924
• 摩尔折射率: 84.7055 cm^3
• 极化性: 34.141357 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.0
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4