2,3-dimethyl-N-(2-methylquinolin-4-yl)quinoxaline-6-carboxamide

• ChemBase编号: 453406
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(NC(=O)c2cc3nc(c(nc3cc2)C)C)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(NC(=O)c2ccc3c(c2)nc(c(n3)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C21H18N4O/c1-12-10-19(16-6-4-5-7-17(16)22-12)25-21(26)15-8-9-18-20(11-15)24-14(3)13(2)23-18/h4-11H,1-3H3,(H,22,25,26)
• InChIKey: LJNSJXCHUPWOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(2-methylquinolin-4-yl)quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(2-methylquinolin-4-yl)quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-(2-methyl-4-quinolinyl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.280813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5356147
• LogD (pH = 7.4): 2.934097
• Log P: 2.9427283
• 摩尔折射率: 100.6797 cm^3
• 极化性: 40.642517 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.41
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2