2-(dimethylamino)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 435509
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(cnc1)CC)CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCn1cncc1CNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C17H24N4O/c1-5-21-12-18-10-15(21)11-19-17(22)16(20(3)4)14-8-6-13(2)7-9-14/h6-10,12,16H,5,11H2,1-4H3,(H,19,22)
• InChIKey: NZCIHTWZPMYLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3-ethylimidazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.890172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71014756
• LogD (pH = 7.4): 1.3174701
• Log P: 1.6412252
• 摩尔折射率: 89.2809 cm^3
• 极化性: 34.03963 Å^3
• 极化表面积: 50.16 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: 1.85
• LOG S: -2.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6