tert-butyl 4-[4-(2,5-difluorophenyl)-5-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

• ChemBase编号: 94508
• 分子式: C21H25F2N3O4S
• 平均质量: 453.5027064
• 单一同位素质量: 453.15338374
• SMILES: s1c(c(c2c(ccc(c2)F)F)nc1N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1cc(F)ccc1F)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25F2N3O4S/c1-5-29-18(27)17-16(14-12-13(22)6-7-15(14)23)24-19(31-17)25-8-10-26(11-9-25)20(28)30-21(2,3)4/h6-7,12H,5,8-11H2,1-4H3
• InChIKey: JFZJCGGOXVKTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(2,5-difluorophenyl)-5-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(2,5-difluorophenyl)-5-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• 别名: 4-(2,5-Difluorophenyl)-2-(piperazin-1-yl-N-BOC protected)-1,3-thiazole-5-carboxylic acid; tert-Butyl 4-[4-(2,5-difluorophenyl)-5-ethoxycarbonylthiazol-2-yl]piperazine-1-carboxylate

登记号

• MDL号: MFCD09258929
• PubChem SID: 162081162
• PubChem CID: 26985183

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9828
• LogD (pH = 7.4): 4.982801
• Log P: 4.982801
• 摩尔折射率: 112.6738 cm^3
• 极化性: 43.689407 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true