methyl 4-[(2-butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoate

• ChemBase编号: 173436
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1nc(n(c1C=O)Cc1ccc(cc1)C(=O)OC)CCCC
• Canonical SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)OC)C=O
• InChI: InChI=1S/C17H20N2O3/c1-3-4-5-16-18-10-15(12-20)19(16)11-13-6-8-14(9-7-13)17(21)22-2/h6-10,12H,3-5,11H2,1-2H3
• InChIKey: FYHJBMSPUBQYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
• 别名: 4-[(2-Butyl-5-formylimidazol-1-yl)methyl]benzoic Acid Methyl Ester; Methyl 4-[[2-butyl-5-formyl-1H-imidazol-1-yl]methyl]benzoate; Methyl 4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoate

登记号

• CAS号: 133040-03-6
• PubChem SID: 164229346
• PubChem CID: 10334966

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8499744
• LogD (pH = 7.4): 3.145651
• Log P: 3.1516433
• 摩尔折射率: 85.2785 cm^3
• 极化性: 32.109364 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Oil