3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 542498
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H18N4O3/c1-2-7-20-9-10(8-13(20)21)17-15(22)14-16(23)19-12-6-4-3-5-11(12)18-14/h3-6,10H,2,7-9H2,1H3,(H,17,22)(H,19,23)
• InChIKey: VEBCUMGFQLWAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-4H-quinoxaline-2-carboxamide
• 别名: 3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.985407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72825944
• LogD (pH = 7.4): 0.72815394
• Log P: 0.72826093
• 摩尔折射率: 86.8418 cm^3
• 极化性: 31.657112 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.87
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4