2,3-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 398730
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cc2nc(c(nc2cc1)C)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-10-11(2)18-14-9-12(5-6-13(14)17-10)15(20)16-7-8-19(3)23(4,21)22/h5-6,9H,7-8H2,1-4H3,(H,16,20)
• InChIKey: ACGOICADFSUINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.795842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6233643
• LogD (pH = 7.4): -0.6232883
• Log P: -0.62328726
• 摩尔折射率: 86.4998 cm^3
• 极化性: 35.10748 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: 0.83
• LOG S: -2.36
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4