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

• ChemBase编号: 572911
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N3O3S/c1-14-7-9-15(10-8-14)19-13-17(16-5-3-4-6-18(16)23-19)20(24)22-11-12-27(25,26)21-2/h3-10,13,21H,11-12H2,1-2H3,(H,22,24)
• InChIKey: AFVYNYYBZMTDFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6922035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.42056
• LogD (pH = 7.4): 2.420782
• Log P: 2.4208047
• 摩尔折射率: 104.8782 cm^3
• 极化性: 43.33449 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: 2.37
• LOG S: -4.02
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5