4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 694430
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c([nH]c(c1c1ccc(cc1)OC)C)C1CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1nc([nH]c1C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-14-20(15-6-8-18(27-2)9-7-15)24-21(23-14)16-11-19(26)25(12-16)13-17-5-3-4-10-22-17/h3-10,16H,11-13H2,1-2H3,(H,23,24)
• InChIKey: UAWMCOOGSHMSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.607934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.31874
• LogD (pH = 7.4): 1.8720777
• Log P: 1.8871433
• 摩尔折射率: 102.3609 cm^3
• 极化性: 40.753864 Å^3
• 极化表面积: 71.11 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: 0.79
• LOG S: -2.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5