N-[2-(dimethylsulfamoyl)ethyl]-2-methoxyquinoline-4-carboxamide

• ChemBase编号: 411043
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H19N3O4S/c1-18(2)23(20,21)9-8-16-15(19)12-10-14(22-3)17-13-7-5-4-6-11(12)13/h4-7,10H,8-9H2,1-3H3,(H,16,19)
• InChIKey: VWTSPRBXPKSZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.577065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5347614
• LogD (pH = 7.4): 0.53476983
• Log P: 0.53477
• 摩尔折射率: 86.7462 cm^3
• 极化性: 34.993702 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 1.07
• LOG S: -2.57
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5