4-[(benzyloxy)methyl]-2-butyl-5-chloro-1H-imidazole

• ChemBase编号: 163163
• 分子式: C15H19ClN2O
• 平均质量: 278.77716
• 单一同位素质量: 278.11859092
• SMILES: c1([nH]c(c(n1)COCc1ccccc1)Cl)CCCC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)COCc1ccccc1
• InChI: InChI=1S/C15H19ClN2O/c1-2-3-9-14-17-13(15(16)18-14)11-19-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,18)
• InChIKey: BPRFBRRGRCRQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-2-butyl-5-chloro-1H-imidazole
• IUPAC传统名: 4-[(benzyloxy)methyl]-2-butyl-5-chloro-1H-imidazole
• 别名: 2-Butyl-5-chloro-4-[(phenylmethoxy)methyl]-1H-imidazole; 2-Butyl-4-chloro-5-[(phenylmethoxy)methyl]-1H-imidazole; 2-Butyl-4-chloro-5-benzyloxymethyl-1H-imidazole

登记号

• CAS号: 679412-76-1
• PubChem SID: 162257298
• PubChem CID: 11558193

理论计算性质

• Acid pKa: 10.165198
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.408221
• LogD (pH = 7.4): 3.5651753
• Log P: 3.5682907
• 摩尔折射率: 77.7458 cm^3
• 极化性: 30.290548 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Ethanol; Methanol
• 外观: Yellow Solid