1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

• ChemBase编号: 489007
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H20N6O2/c1-5-13(16-20-11(4)23-25-16)22-17(24)21-12-6-7-14-15(8-12)19-10(3)9(2)18-14/h6-8,13H,5H2,1-4H3,(H2,21,22,24)
• InChIKey: QJLMHIABYCPYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.205393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2195644
• LogD (pH = 7.4): 2.2197897
• Log P: 2.219793
• 摩尔折射率: 93.2678 cm^3
• 极化性: 35.75274 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4