ethyl 2-amino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase编号: 94512
• 分子式: C13H11F3N2O3S
• 平均质量: 332.2982496
• 单一同位素质量: 332.04424788
• SMILES: s1c(nc(c1C(=O)OCC)c1ccc(cc1)OC(F)(F)F)N
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccc(cc1)OC(F)(F)F)N
• InChI: InChI=1S/C13H11F3N2O3S/c1-2-20-11(19)10-9(18-12(17)22-10)7-3-5-8(6-4-7)21-13(14,15)16/h3-6H,2H2,1H3,(H2,17,18)
• InChIKey: YGIHBDGJKTVYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-amino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-amino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD08458046
• PubChem SID: 162081166
• PubChem CID: 26985196

理论计算性质

• Acid pKa: 15.133415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.444176
• LogD (pH = 7.4): 4.444273
• Log P: 4.4442744
• 摩尔折射率: 69.8326 cm^3
• 极化性: 28.40089 Å^3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true