2,3-dimethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 613893
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c(occ1CNC(=O)c1cc2nc(c(nc2cc1)C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-13-14(2)24-19-10-16(8-9-18(19)23-13)20(26)22-11-17-12-27-21(25-17)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,26)
• InChIKey: IAXOVEGKZDIIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.526026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.408664
• LogD (pH = 7.4): 2.4087408
• Log P: 2.4087417
• 摩尔折射率: 110.5099 cm^3
• 极化性: 40.11184 Å^3
• 极化表面积: 80.91 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: 3.14
• LOG S: -4.5
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4