ethyl 5-amino-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1H-imidazole-4-carboxylate

• ChemBase编号: 183028
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: n1(c(c(nc1)C(=O)OCC)N)C(C(=O)OC)C(C)C
• Canonical SMILES: CCOC(=O)c1ncn(c1N)C(C(=O)OC)C(C)C
• InChI: InChI=1S/C12H19N3O4/c1-5-19-11(16)8-10(13)15(6-14-8)9(7(2)3)12(17)18-4/h6-7,9H,5,13H2,1-4H3
• InChIKey: ILKLDNOHJRHPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-amino-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazole-4-carboxylate

登记号

• PubChem SID: 164238938
• PubChem CID: 4421811

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3886787
• LogD (pH = 7.4): 1.6111057
• Log P: 1.6150889
• 摩尔折射率: 68.6083 cm^3
• 极化性: 26.46362 Å^3
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds