1-ethyl-4-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}pyrrolidin-2-one

• ChemBase编号: 715511
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n(cnc1c1ccccc1)C1CC(=O)N(C1)CC)c1oc(cc1)CO
• Canonical SMILES: CCN1CC(CC1=O)n1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-22-11-15(10-18(22)25)23-13-21-19(14-6-4-3-5-7-14)20(23)17-9-8-16(12-24)26-17/h3-9,13,15,24H,2,10-12H2,1H3
• InChIKey: BXTUORQSDRIAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenylimidazol-1-yl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{5-[5-(hydroxymethyl)-2-furyl]-4-phenyl-1H-imidazol-1-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.743414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4473976
• LogD (pH = 7.4): 1.4915088
• Log P: 1.4921076
• 摩尔折射率: 97.6211 cm^3
• 极化性: 39.905193 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5