ethyl 4-[(4-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 97727
• 分子式: C14H13FN2O4
• 平均质量: 292.2624232
• 单一同位素质量: 292.08593513
• SMILES: n1c(C(=O)OCC)c(c(o1)C)C(=O)Nc1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C14H13FN2O4/c1-3-20-14(19)12-11(8(2)21-17-12)13(18)16-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,16,18)
• InChIKey: FQWPRRZMDITRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(4-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
• 别名: Ethyl 4-[(4-fluoroanilino)carbonyl]-5-methylisoxazole-3-carboxylate

登记号

• MDL号: MFCD00664764
• PubChem SID: 162084290
• PubChem CID: 2774359

理论计算性质

• Acid pKa: 9.722121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3180497
• LogD (pH = 7.4): 2.316114
• Log P: 2.3180745
• 摩尔折射率: 74.8015 cm^3
• 极化性: 26.798151 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 130-131°C

安全信息

• 保存注意事项: Irritant