ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylate

• ChemBase编号: 82683
• 分子式: C14H15ClN2O2
• 平均质量: 278.7341
• 单一同位素质量: 278.08220541
• SMILES: n1cn(c(c1C(=O)OCC)C)Cc1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1ncn(c1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-10(2)17(9-16-13)8-11-4-6-12(15)7-5-11/h4-7,9H,3,8H2,1-2H3
• InChIKey: HEXZFLKBFCEEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylate
• 别名: ethyl 1-(4-chlorobenzyl)-5-methylimidazole-4-carboxylate

登记号

• CAS号: 208753-36-0
• MDL号: MFCD00135064
• PubChem SID: 162069802
• PubChem CID: 2778944

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1029582
• LogD (pH = 7.4): 3.151996
• Log P: 3.1526663
• 摩尔折射率: 74.8785 cm^3
• 极化性: 28.418314 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true