2,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 681290
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc3nc(c(nc3cc2)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c1-11-12(2)22-17-9-14(5-8-16(17)21-11)18(23)20-10-13-3-6-15(7-4-13)26(19,24)25/h3-9H,10H2,1-2H3,(H,20,23)(H2,19,24,25)
• InChIKey: UIFXJDVFHGEBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]quinoxaline-6-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.217244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96655476
• LogD (pH = 7.4): 0.9660524
• Log P: 0.966639
• 摩尔折射率: 97.379 cm^3
• 极化性: 39.12105 Å^3
• 极化表面积: 115.04 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: 2
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4