N-(5-methyl-2-pentanamidophenyl)quinoxaline-5-carboxamide

• ChemBase编号: 496336
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c2nccnc2ccc1)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C21H22N4O2/c1-3-4-8-19(26)24-16-10-9-14(2)13-18(16)25-21(27)15-6-5-7-17-20(15)23-12-11-22-17/h5-7,9-13H,3-4,8H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: DESMJGZRXZGKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2-pentanamidophenyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-(5-methyl-2-pentanamidophenyl)quinoxaline-5-carboxamide
• 别名: N-[5-methyl-2-(pentanoylamino)phenyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.892275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7317657
• LogD (pH = 7.4): 3.7317548
• Log P: 3.7317681
• 摩尔折射率: 106.717 cm^3
• 极化性: 40.84559 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 3.37
• LOG S: -4.72
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6