ethyl 4-(2-methoxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate

• ChemBase编号: 172838
• 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(C)(C)OC)CCC
• Canonical SMILES: CCOC(=O)c1[nH]c(nc1C(OC)(C)C)CCC
• InChI: InChI=1S/C13H22N2O3/c1-6-8-9-14-10(12(16)18-7-2)11(15-9)13(3,4)17-5/h6-8H2,1-5H3,(H,14,15)
• InChIKey: PNUAPKRLOISMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 5-(2-methoxypropan-2-yl)-2-propyl-3H-imidazole-4-carboxylate
• 别名: Ethyl 4-(1-Methoxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate; 4-(1-Methoxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylic Acid Ethyl Ester

登记号

• CAS号: 1092980-84-1
• PubChem SID: 164228748
• PubChem CID: 53439904

理论计算性质

• Acid pKa: 8.067058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3431542
• LogD (pH = 7.4): 2.2884135
• Log P: 2.3620098
• 摩尔折射率: 69.5849 cm^3
• 极化性: 26.93431 Å^3
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M264210

An impurity of Olmesartan (O550000).