ethyl 2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetate

• ChemBase编号: 82687
• 分子式: C14H14Cl2N2O3
• 平均质量: 329.17856
• 单一同位素质量: 328.03814768
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1c(cccc1)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccccc1Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O3/c1-2-20-12(19)8-21-11-6-4-3-5-10(11)7-18-9-17-13(15)14(18)16/h3-6,9H,2,7-8H2,1H3
• InChIKey: OXVSDAWHBKVYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetate
• IUPAC传统名: ethyl 2-{2-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy}acetate
• 别名: ethyl 2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetate

登记号

• MDL号: MFCD00096363
• PubChem SID: 162069806
• PubChem CID: 2778950

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7677133
• LogD (pH = 7.4): 2.7691972
• Log P: 2.7692163
• 摩尔折射率: 81.2596 cm^3
• 极化性: 31.284111 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true