6-ethyl-2-methyl-N-[2-(methylsulfamoyl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 410710
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(CCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)NC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C16H21N3O3S/c1-4-12-5-6-15-13(10-12)14(9-11(2)19-15)16(20)18-7-8-23(21,22)17-3/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,18,20)
• InChIKey: WKUPDSZRUCATNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[2-(methylsulfamoyl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[2-(methylsulfamoyl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-{2-[(methylamino)sulfonyl]ethyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9581859
• LogD (pH = 7.4): 0.96357876
• Log P: 0.96366787
• 摩尔折射率: 89.3065 cm^3
• 极化性: 35.981285 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5