methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate

• ChemBase编号: 100662
• 分子式: C15H14ClFN2O3
• 平均质量: 324.7346632
• 单一同位素质量: 324.06769822
• SMILES: o1c(c(c(n1)c1c(cccc1F)Cl)C(=O)OC)/C=C\N(C)C
• Canonical SMILES: COC(=O)c1c(/C=C\N(C)C)onc1c1c(F)cccc1Cl
• InChI: InChI=1S/C15H14ClFN2O3/c1-19(2)8-7-11-13(15(20)21-3)14(18-22-11)12-9(16)5-4-6-10(12)17/h4-8H,1-3H3
• InChIKey: GQJJMEASJGFUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
• 别名: Methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]isoxazole-4-carboxylate; Methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)vinyl]isoxazole-4-carboxylate

登记号

• MDL号: MFCD00127467
• PubChem SID: 162087752
• PubChem CID: 66485622

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4930506
• LogD (pH = 7.4): 3.3318026
• Log P: 3.3658285
• 摩尔折射率: 82.579 cm^3
• 极化性: 31.63954 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139-141°C

安全信息

• 保存注意事项: Irritant