ethyl 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 724197
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1C(c2occc2)CCC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C15H17N3O4/c1-2-21-15(20)13-12(16-9-17-13)14(19)18-7-3-5-10(18)11-6-4-8-22-11/h4,6,8-10H,2-3,5,7H2,1H3,(H,16,17)
• InChIKey: JWZGJPVVVDGYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.375241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8201477
• LogD (pH = 7.4): 0.12291291
• Log P: 0.8691889
• 摩尔折射率: 78.3787 cm^3
• 极化性: 29.452396 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.73
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 5