4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole

• ChemBase编号: 96075
• 分子式: C19H10Cl2FN3O3S
• 平均质量: 450.2704032
• 单一同位素质量: 448.98039578
• SMILES: n1c(c2c(onc2c2c(cccc2Cl)F)C)scc1c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: Cc1onc(c1c1scc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl)c1c(F)cccc1Cl
• InChI: InChI=1S/C19H10Cl2FN3O3S/c1-9-16(18(24-28-9)17-12(21)3-2-4-13(17)22)19-23-14(8-29-19)10-5-6-11(20)15(7-10)25(26)27/h2-8H,1H3
• InChIKey: CYFILRAAOAOJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole
• 别名: 3-(2-chloro-6-fluorophenyl)-4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]-5-methylisoxazole

登记号

• MDL号: MFCD00113659
• PubChem SID: 162082724
• PubChem CID: 2780929

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.5778313
• LogD (pH = 7.4): 6.577842
• Log P: 6.577842
• 摩尔折射率: 119.6388 cm^3
• 极化性: 43.41783 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false