ethyl [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formate

• ChemBase编号: 81279
• 分子式: C8H10N2O4
• 平均质量: 198.176
• 单一同位素质量: 198.06405681
• SMILES: n1c(cc(o1)C)NC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C8H10N2O4/c1-3-13-8(12)7(11)9-6-4-5(2)14-10-6/h4H,3H2,1-2H3,(H,9,10,11)
• InChIKey: GDURGQHLMZRDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formate
• IUPAC传统名: ethyl [(5-methyl-1,2-oxazol-3-yl)carbamoyl]formate
• 别名: ethyl 2-[(5-methylisoxazol-3-yl)amino]-2-oxoacetate; ethyl [(5-methylisoxazol-3-yl)amino](oxo)acetate

登记号

• MDL号: MFCD00102991
• PubChem SID: 162068398
• PubChem CID: 1799292

理论计算性质

• Acid pKa: 10.029264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0651375
• LogD (pH = 7.4): 1.0641822
• Log P: 1.0651499
• 摩尔折射率: 49.1388 cm^3
• 极化性: 17.596207 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.378

产品相关信息

• 纯度: 95+%