N-methyl-3-[(2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 316886
• 分子式: C13H11N5O3
• 平均质量: 285.25814
• 单一同位素质量: 285.08618924
• SMILES: c1(nc(no1)Cn1c(=O)cnc2c1cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C13H11N5O3/c1-14-12(20)13-16-10(17-21-13)7-18-9-5-3-2-4-8(9)15-6-11(18)19/h2-6H,7H2,1H3,(H,14,20)
• InChIKey: PVDWYHZBXUURTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-[(2-oxoquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-[(2-oxoquinoxalin-1(2H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42195514
• LogD (pH = 7.4): 0.4219406
• Log P: 0.42196518
• 摩尔折射率: 75.7725 cm^3
• 极化性: 26.555967 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.52
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 3