4-[(prop-2-en-1-yl)sulfamoyl]-N-(quinoxalin-6-yl)benzamide

• ChemBase编号: 550475
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)Nc2cc3nccnc3cc2)cc1)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H16N4O3S/c1-2-9-21-26(24,25)15-6-3-13(4-7-15)18(23)22-14-5-8-16-17(12-14)20-11-10-19-16/h2-8,10-12,21H,1,9H2,(H,22,23)
• InChIKey: FQOLAICMCRVNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(prop-2-en-1-yl)sulfamoyl]-N-(quinoxalin-6-yl)benzamide
• IUPAC传统名: 4-[(prop-2-en-1-yl)sulfamoyl]-N-(quinoxalin-6-yl)benzamide
• 别名: 4-[(allylamino)sulfonyl]-N-6-quinoxalinylbenzamide

理论计算性质

JChem

• Acid pKa: 9.779598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9518332
• LogD (pH = 7.4): 1.9503162
• Log P: 1.9519198
• 摩尔折射率: 99.2012 cm^3
• 极化性: 39.21423 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5