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

• ChemBase编号: 573311
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCN1C(=O)CCC1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(CCN2CCCC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-2-17-10-11-18(26-17)21-20(16-7-4-3-5-8-16)22-15-24(21)14-13-23-12-6-9-19(23)25/h3-5,7-8,10-11,15H,2,6,9,12-14H2,1H3
• InChIKey: GBVLUTOQAIVEPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.880995
• LogD (pH = 7.4): 2.9329135
• Log P: 2.9336262
• 摩尔折射率: 100.9376 cm^3
• 极化性: 41.083183 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.74
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6