ethyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate

• ChemBase编号: 803469
• 分子式: C7H10N2O3
• 平均质量: 170.1659
• 单一同位素质量: 170.06914219
• SMILES: O(C(=O)Cc1oc(nn1)C)CC
• Canonical SMILES: CCOC(=O)Cc1nnc(o1)C
• InChI: InChI=1S/C7H10N2O3/c1-3-11-7(10)4-6-9-8-5(2)12-6/h3-4H2,1-2H3
• InChIKey: KKFUCWBAGCQOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate
• IUPAC传统名: ethyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate
• 别名: ETHYL (5-METHYL-1,3,4-OXADIAZOL-2-YL)ACETATE

理论计算性质

• Acid pKa: 18.530905
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4042546
• LogD (pH = 7.4): -0.40425456
• Log P: -0.40425456
• 摩尔折射率: 41.7268 cm^3
• 极化性: 15.469286 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%