N-[2-(dimethylsulfamoyl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 472134
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H16N4O3S/c1-17(2)21(19,20)9-8-16-13(18)10-4-3-5-11-12(10)15-7-6-14-11/h3-7H,8-9H2,1-2H3,(H,16,18)
• InChIKey: OPGYBINDJBHWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]quinoxaline-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.55416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7338422
• LogD (pH = 7.4): -0.73383844
• Log P: -0.7338384
• 摩尔折射率: 77.4406 cm^3
• 极化性: 31.593414 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4