N-(5-methyl-2-pentanamidophenyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 632296
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-3-4-9-18(26)22-16-11-10-13(2)12-17(16)25-21(28)19-20(27)24-15-8-6-5-7-14(15)23-19/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,26)(H,24,27)(H,25,28)
• InChIKey: WXTSWCFVFMGCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2-pentanamidophenyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-(5-methyl-2-pentanamidophenyl)-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[5-methyl-2-(pentanoylamino)phenyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.848139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.9636543
• LogD (pH = 7.4): 3.9635093
• Log P: 3.9636562
• 摩尔折射率: 112.7599 cm^3
• 极化性: 39.995323 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.45
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6