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

• ChemBase编号: 515848
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c([nH]c(c1c1ccc(cc1)OC)C)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc([nH]c1C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-13-19(14-7-9-17(25-2)10-8-14)22-20(21-13)15-11-18(24)23(12-15)16-5-3-4-6-16/h7-10,15-16H,3-6,11-12H2,1-2H3,(H,21,22)
• InChIKey: XLXHUASUHDZAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.102855
• LogD (pH = 7.4): 2.6387346
• Log P: 2.6535726
• 摩尔折射率: 96.8406 cm^3
• 极化性: 38.698574 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4