N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 535724
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2CN(C(=O)C2)CC(C)C)cccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)12-23-13-17(10-19(23)25)20(26)22-11-16-6-4-5-7-18(16)24-9-8-21-15(24)3/h4-9,14,17H,10-13H2,1-3H3,(H,22,26)
• InChIKey: LCZJMPQEUBGKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.595593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3428465
• LogD (pH = 7.4): 1.1608608
• Log P: 1.2944577
• 摩尔折射率: 110.7053 cm^3
• 极化性: 39.27731 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6