ethyl 4-(2,5-difluorophenyl)-2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 94503
• 分子式: C16H17F2N3O2S
• 平均质量: 353.3868864
• 单一同位素质量: 353.10095424
• SMILES: s1c(nc(c1C(=O)OCC)c1c(ccc(c1)F)F)N1CCNCC1
• Canonical SMILES: CCOC(=O)c1sc(nc1c1cc(F)ccc1F)N1CCNCC1
• InChI: InChI=1S/C16H17F2N3O2S/c1-2-23-15(22)14-13(11-9-10(17)3-4-12(11)18)20-16(24-14)21-7-5-19-6-8-21/h3-4,9,19H,2,5-8H2,1H3
• InChIKey: GCHBIPZTQNNMDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08458039
• PubChem SID: 162081157
• PubChem CID: 26985172

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81536096
• LogD (pH = 7.4): 2.4447289
• Log P: 3.699608
• 摩尔折射率: 87.6787 cm^3
• 极化性: 34.053402 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true