1-ethyl-4-{[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 524773
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)C)OC)CC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)Cn1cnc(c1c1ccc(c(c1)OC)C)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-4-26-14-18(12-22(26)28)15-27-16-25-23(19-8-6-5-7-9-19)24(27)20-11-10-17(2)21(13-20)29-3/h5-11,13,16,18H,4,12,14-15H2,1-3H3
• InChIKey: UOELSFHFPMNCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[5-(3-methoxy-4-methylphenyl)-4-phenylimidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2805698
• LogD (pH = 7.4): 3.5194085
• Log P: 3.5238068
• 摩尔折射率: 115.1352 cm^3
• 极化性: 46.759457 Å^3
• 极化表面积: 47.36 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: 4.32
• LOG S: -5.72
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6