2-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide

• ChemBase编号: 411869
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc([nH]c1C)C1CN(C(=O)C1)c1c(OC)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc([nH]c1C)C1CC(=O)N(C1)c1ccccc1OC
• InChI: InChI=1S/C17H20N4O3/c1-10-15(17(23)18-2)20-16(19-10)11-8-14(22)21(9-11)12-6-4-5-7-13(12)24-3/h4-7,11H,8-9H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: AMAYAOIXGRHYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide
• 别名: 2-[1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-N,5-dimethyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.865077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37414563
• LogD (pH = 7.4): 0.38249263
• Log P: 0.38392016
• 摩尔折射率: 89.0439 cm^3
• 极化性: 33.574757 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.87
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4