N-[2-(dimethylsulfamoyl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 853422
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCS(=O)(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H21N3O3S/c1-11-6-5-7-13-14(10-12(2)18-15(11)13)16(20)17-8-9-23(21,22)19(3)4/h5-7,10H,8-9H2,1-4H3,(H,17,20)
• InChIKey: VATCNQHYMLTEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.253603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7385202
• LogD (pH = 7.4): 0.74272144
• Log P: 0.74277526
• 摩尔折射率: 89.6022 cm^3
• 极化性: 35.98343 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.44
• LOG S: -3.73
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4