2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 858652
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-23-10-9-21-18(23)14-22(2)20(26)15-24-13-17(12-19(24)25)11-16-7-5-4-6-8-16/h4-10,17H,3,11-15H2,1-2H3
• InChIKey: MZNVWACPWMUHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.436108
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43103996
• LogD (pH = 7.4): 0.948792
• Log P: 0.96545863
• 摩尔折射率: 100.5621 cm^3
• 极化性: 38.600655 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7