N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 612190
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(C(=O)N(CCCc2n(ccn2)C)C)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C21H28N4O2/c1-16-6-8-17(9-7-16)14-25-15-18(13-20(25)26)21(27)24(3)11-4-5-19-22-10-12-23(19)2/h6-10,12,18H,4-5,11,13-15H2,1-3H3
• InChIKey: PNNOVAWVGMOQJP-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]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-methyl-1-(4-methylbenzyl)-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59598047
• LogD (pH = 7.4): 1.2909911
• Log P: 1.3295423
• 摩尔折射率: 105.7554 cm^3
• 极化性: 40.36319 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: 2.35
• LOG S: -3.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7