N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 858828
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C16H16N4O3/c1-3-10-8-11(23-19-10)9-20(2)16(22)14-15(21)18-13-7-5-4-6-12(13)17-14/h4-8H,3,9H2,1-2H3,(H,18,21)
• InChIKey: FPGONMWSKQYEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6698799
• LogD (pH = 7.4): 1.6697806
• Log P: 1.6698846
• 摩尔折射率: 87.5156 cm^3
• 极化性: 31.150274 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.11
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4