ethyl 4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-1H-imidazole-5-carboxylate

• ChemBase编号: 170811
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: [nH]1c(nc(c1C(=O)OCC)C(O)(C)C)CC(C)C
• Canonical SMILES: CCOC(=O)c1[nH]c(nc1C(O)(C)C)CC(C)C
• InChI: InChI=1S/C13H22N2O3/c1-6-18-12(16)10-11(13(4,5)17)15-9(14-10)7-8(2)3/h8,17H,6-7H2,1-5H3,(H,14,15)
• InChIKey: KPWHHIOCONHWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 5-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-3H-imidazole-4-carboxylate
• 别名: Ethyl 4-(1-Hydroxy-1-methylethyl)-2-isobutyl-1H-imidazole-5-carboxylate; 4-(1-Hydroxy-1-methylethyl)-2-(2-methylpropyl)-1H-imidazole-5-carboxylic Acid Ethyl Ester; 4-(1-Hydroxy-1-methylethyl)-2-isobutyl-1H-imidazole-5-carboxylic Acid Ethyl Ester

登记号

• PubChem SID: 164226721
• PubChem CID: 71749145

理论计算性质

• Acid pKa: 8.046128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.987704
• LogD (pH = 7.4): 1.9290843
• Log P: 2.0059025
• 摩尔折射率: 69.3823 cm^3
• 极化性: 26.863613 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H946880

An impurity of Olmesartan (O550000).