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

• ChemBase编号: 94506
• 分子式: C17H18F3N3O3S
• 平均质量: 401.4033296
• 单一同位素质量: 401.10209711
• SMILES: s1c(c(c2ccc(cc2)OC(F)(F)F)nc1N1CCNCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccc(cc1)OC(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C17H18F3N3O3S/c1-2-25-15(24)14-13(22-16(27-14)23-9-7-21-8-10-23)11-3-5-12(6-4-11)26-17(18,19)20/h3-6,21H,2,7-10H2,1H3
• InChIKey: OXVDCXRGKWYZAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08458041
• PubChem SID: 162081160
• PubChem CID: 26985179

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9601798
• LogD (pH = 7.4): 3.5889533
• Log P: 4.845316
• 摩尔折射率: 90.3162 cm^3
• 极化性: 36.475952 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true