ethyl 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 596148
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(n(ccn1)CCN1C(=O)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CCN1CCCC1=O
• InChI: InChI=1S/C12H17N3O3/c1-2-18-12(17)11-13-5-7-15(11)9-8-14-6-3-4-10(14)16/h5,7H,2-4,6,8-9H2,1H3
• InChIKey: UZUYXJFQFQNHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-oxopyrrolidin-1-yl)ethyl]imidazole-2-carboxylate
• 别名: ethyl 1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08693492
• LogD (pH = 7.4): 0.088799655
• Log P: 0.08882349
• 摩尔折射率: 65.3462 cm^3
• 极化性: 25.013062 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.63
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6