2,3-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 397596
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(onc1CNC(=O)c1cc2nc(c(nc2cc1)C)C)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O3/c1-10-11(2)21-14-8-12(5-6-13(14)20-10)17(24)19-9-16-22-18(26-23-16)15-4-3-7-25-15/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,19,24)
• InChIKey: BYHZMGQPHADDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.358597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.240279
• LogD (pH = 7.4): 1.2403547
• Log P: 1.2403557
• 摩尔折射率: 93.5283 cm^3
• 极化性: 36.312054 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.33
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4