ethyl 2-(tert-butylamino)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

• ChemBase编号: 804460
• 分子式: C11H15F3N2O3
• 平均质量: 280.2436096
• 单一同位素质量: 280.10347701
• SMILES: o1c(nc(c1C(=O)OCC)C(F)(F)F)NC(C)(C)C
• Canonical SMILES: CCOC(=O)c1oc(nc1C(F)(F)F)NC(C)(C)C
• InChI: InChI=1S/C11H15F3N2O3/c1-5-18-8(17)6-7(11(12,13)14)15-9(19-6)16-10(2,3)4/h5H2,1-4H3,(H,15,16)
• InChIKey: PDIJRWGSLBRAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(tert-butylamino)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• IUPAC传统名: ethyl 2-(tert-butylamino)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• 别名: ETHYL 2-[(1,1-DIMETHYLETHYL)AMINO]-4-TRIFLUOROMETHYL-5-OXAZOLECARBOXYLATE

登记号

• CAS号: 135026-14-1

理论计算性质

• Acid pKa: 11.202205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.670109
• LogD (pH = 7.4): 2.6700447
• Log P: 2.6701097
• 摩尔折射率: 62.4932 cm^3
• 极化性: 22.528269 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%