ethyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamoyl}-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 100227
• 分子式: C14H11ClF3N3O4
• 平均质量: 377.7030496
• 单一同位素质量: 377.03901819
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NC(=O)c1c(C)onc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)Nc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C14H11ClF3N3O4/c1-3-24-13(23)10-9(6(2)25-21-10)12(22)20-11-8(15)4-7(5-19-11)14(16,17)18/h4-5H,3H2,1-2H3,(H,19,20,22)
• InChIKey: NRJYFBHLWFTWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamoyl}-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamoyl}-5-methyl-1,2-oxazole-3-carboxylate
• 别名: Ethyl 4-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}carbonyl)-5-methylisoxazole-3-carboxylate 97%

登记号

• MDL号: MFCD00664738
• PubChem SID: 162086926
• PubChem CID: 2774337

理论计算性质

• Acid pKa: 7.1918583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.02574
• LogD (pH = 7.4): 2.6501992
• Log P: 3.034051
• 摩尔折射率: 83.5202 cm^3
• 极化性: 29.587942 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 94-96°C

安全信息

• 保存注意事项: Irritant