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

• ChemBase编号: 657152
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1c(c(n(c1)CC1CN(C(=O)C1)C)CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1C)Cn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-25-15-19(14-22(25)27)16-26-17-24-23(20-10-6-3-7-11-20)21(26)13-12-18-8-4-2-5-9-18/h2-11,17,19H,12-16H2,1H3
• InChIKey: ZLSNDOROIYNGON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9311368
• LogD (pH = 7.4): 3.521027
• Log P: 3.5444787
• 摩尔折射率: 108.2382 cm^3
• 极化性: 42.798004 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6