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

• ChemBase编号: 494559
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(ncc1)C)c1c(CNC(C(=O)Nc2ccc(cc2)C)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(NCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C21H24N4O/c1-15-8-10-19(11-9-15)24-21(26)16(2)23-14-18-6-4-5-7-20(18)25-13-12-22-17(25)3/h4-13,16,23H,14H2,1-3H3,(H,24,26)
• InChIKey: NVJJNKJJWKYCDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27229774
• LogD (pH = 7.4): 2.244887
• Log P: 3.4122946
• 摩尔折射率: 115.5921 cm^3
• 极化性: 40.652573 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.29
• LOG S: -4.55
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6