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

• ChemBase编号: 369666
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C17H20N6O2/c1-5-15-21-22-16(25-15)9-23(4)17(24)20-12-6-7-13-14(8-12)19-11(3)10(2)18-13/h6-8H,5,9H2,1-4H3,(H,20,24)
• InChIKey: LLMIATSWBZQNFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51578754
• LogD (pH = 7.4): 0.51601183
• Log P: 0.5160155
• 摩尔折射率: 93.8993 cm^3
• 极化性: 35.752964 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4