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

• ChemBase编号: 770571
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)C)CN(C(C(=O)Nc1ccc(cc1)C)C)CCC
• Canonical SMILES: CCCN(C(C(=O)Nc1ccc(cc1)C)C)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O/c1-5-11-22(13-17-19-10-12-21(17)4)15(3)18(23)20-16-8-6-14(2)7-9-16/h6-10,12,15H,5,11,13H2,1-4H3,(H,20,23)
• InChIKey: KFTRKEUPYBIMDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0585647
• LogD (pH = 7.4): 2.9262624
• Log P: 2.9668162
• 摩尔折射率: 94.9488 cm^3
• 极化性: 35.876522 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7