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

• ChemBase编号: 832271
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1c([nH]c(c1c1ccccc1)C)C1CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)c1nc(c([nH]1)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-15-8-10-17(11-9-15)13-25-14-19(12-20(25)26)22-23-16(2)21(24-22)18-6-4-3-5-7-18/h3-11,19H,12-14H2,1-2H3,(H,23,24)
• InChIKey: DUYOYRSZZDALJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.51028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1457164
• LogD (pH = 7.4): 3.679699
• Log P: 3.6944366
• 摩尔折射率: 103.618 cm^3
• 极化性: 40.948082 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4