N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 563949
• 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)c1ccccc1)CC(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22-12-10-21-18(22)9-6-11-23(2)20(26)15-24-14-17(13-19(24)25)16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-15H2,1-2H3
• InChIKey: XCWNKSCJBPBQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.512138
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.043805763
• LogD (pH = 7.4): 0.6512047
• Log P: 0.6897559
• 摩尔折射率: 100.6669 cm^3
• 极化性: 38.6014 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: 0.66
• LOG S: -2.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7