N,6-dimethyl-2-oxo-N-(quinoxalin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 468183
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN(C(=O)c1cc(C)[nH]c(=O)c1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H16N4O2/c1-11-7-12(8-16(22)19-11)17(23)21(2)10-13-9-18-14-5-3-4-6-15(14)20-13/h3-9H,10H2,1-2H3,(H,19,22)
• InChIKey: JJTLFQIFGNYROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-N-(quinoxalin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N,2-dimethyl-6-oxo-N-(quinoxalin-2-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: N,6-dimethyl-2-oxo-N-(quinoxalin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42614505
• LogD (pH = 7.4): 0.4260709
• Log P: 0.42617556
• 摩尔折射率: 86.962 cm^3
• 极化性: 33.830276 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.58
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3