N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 665073
• 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)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H19N3O4S/c1-17(2)23(21,22)9-8-16-15(20)12-10-14(19)18(3)13-7-5-4-6-11(12)13/h4-7,10H,8-9H2,1-3H3,(H,16,20)
• InChIKey: IKRGTXXTJCRMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.895825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73820436
• LogD (pH = 7.4): -0.73820406
• Log P: -0.73820406
• 摩尔折射率: 87.1283 cm^3
• 极化性: 33.77309 Å^3
• 极化表面积: 86.79 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: 0.28
• LOG S: -3.21
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4