N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxaline-5-carboxamide

• ChemBase编号: 859874
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c2nccnc2ccc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cccc2c1nccn2)C)C
• InChI: InChI=1S/C17H19N5O2/c1-10(2)9-14-21-17(24-22-14)11(3)20-16(23)12-5-4-6-13-15(12)19-8-7-18-13/h4-8,10-11H,9H2,1-3H3,(H,20,23)
• InChIKey: VASMKEWDFQEASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxaline-5-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.175512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4203167
• LogD (pH = 7.4): 2.4203203
• Log P: 2.4203203
• 摩尔折射率: 88.876 cm^3
• 极化性: 34.568035 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5