2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)quinoxaline-6-carboxamide

• ChemBase编号: 348300
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1nocc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1nocc1
• InChI: InChI=1S/C15H14N4O2/c1-9-10(2)18-14-7-11(3-4-13(14)17-9)15(20)16-8-12-5-6-21-19-12/h3-7H,8H2,1-2H3,(H,16,20)
• InChIKey: CIIMRWAZJNWZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)quinoxaline-6-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.509357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8065486
• LogD (pH = 7.4): 0.8066245
• Log P: 0.8066255
• 摩尔折射率: 76.1409 cm^3
• 极化性: 29.832165 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.99
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3