N-methyl-N-(quinoxalin-2-ylmethyl)-4-sulfamoylbenzamide

• ChemBase编号: 529413
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nc3c(nc2)cccc3)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H16N4O3S/c1-21(11-13-10-19-15-4-2-3-5-16(15)20-13)17(22)12-6-8-14(9-7-12)25(18,23)24/h2-10H,11H2,1H3,(H2,18,23,24)
• InChIKey: RVMRZSAZEPFJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-2-ylmethyl)-4-sulfamoylbenzamide
• IUPAC传统名: N-methyl-N-(quinoxalin-2-ylmethyl)-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.943139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0090041
• LogD (pH = 7.4): 1.0079463
• Log P: 1.0090466
• 摩尔折射率: 92.5705 cm^3
• 极化性: 37.4355 Å^3
• 极化表面积: 106.25 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: -0.15
• LOG S: -2.98
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 4