4-[4-(4-methoxyphenyl)-1H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 532005
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(C2CN(C(=O)C2)Cc2cnccc2)[nH]cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(n1)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-26-17-6-4-15(5-7-17)18-11-22-20(23-18)16-9-19(25)24(13-16)12-14-3-2-8-21-10-14/h2-8,10-11,16H,9,12-13H2,1H3,(H,22,23)
• InChIKey: MRUGGAJTDBYXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenyl)-1H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-1H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[4-(4-methoxyphenyl)-1H-imidazol-2-yl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.283431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2838126
• LogD (pH = 7.4): 1.6007664
• Log P: 1.6061101
• 摩尔折射率: 97.7334 cm^3
• 极化性: 38.98887 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: 0.82
• LOG S: -2.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5