2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 392039
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C(N(C)C)C)ccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc(c1c1cccc(c1)C(N(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-15(24(2)3)17-10-7-11-18(12-17)21-20(16-8-5-4-6-9-16)23-14-25(21)13-19(22)26/h4-12,14-15H,13H2,1-3H3,(H2,22,26)
• InChIKey: NGKRMFSGYJVTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenylimidazol-1-yl)acetamide
• 别名: 2-(5-{3-[1-(dimethylamino)ethyl]phenyl}-4-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.098854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8356957
• LogD (pH = 7.4): 0.76502985
• Log P: 2.7077665
• 摩尔折射率: 104.5557 cm^3
• 极化性: 42.930412 Å^3
• 极化表面积: 64.15 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: 2.38
• LOG S: -3.77
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6