N-(4-methylphenyl)-2-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)propanamide

• ChemBase编号: 591112
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(cnc1)CNC(C(=O)Nc1ccc(cc1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(C(=O)Nc1ccc(cc1)C)C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)11-22-12-19-9-17(22)10-20-15(4)18(23)21-16-7-5-14(3)6-8-16/h5-9,12-13,15,20H,10-11H2,1-4H3,(H,21,23)
• InChIKey: MHPZXXORAPHQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-2-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)propanamide
• IUPAC传统名: N-(4-methylphenyl)-2-({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)propanamide
• 别名: 2-{[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}-N-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.672655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81170917
• LogD (pH = 7.4): 2.4819353
• Log P: 2.7955759
• 摩尔折射率: 94.6762 cm^3
• 极化性: 35.875427 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.58
• LOG S: -3.7
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7