2-(dimethylamino)-N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 505653
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(C(C(=O)NCCc2nc[nH]c2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C16H22N4O/c1-12-5-4-6-13(9-12)15(20(2)3)16(21)18-8-7-14-10-17-11-19-14/h4-6,9-11,15H,7-8H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: ODKHOBUVGDPJBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1865056
• LogD (pH = 7.4): 1.1255935
• Log P: 1.4592247
• 摩尔折射率: 83.9353 cm^3
• 极化性: 32.280125 Å^3
• 极化表面积: 61.02 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: 1.29
• LOG S: -2.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6