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

• ChemBase编号: 388449
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(C(C(=O)NCCn2cncc2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCn1cncc1)C
• InChI: InChI=1S/C16H22N4O/c1-13-5-4-6-14(11-13)15(19(2)3)16(21)18-8-10-20-9-7-17-12-20/h4-7,9,11-12,15H,8,10H2,1-3H3,(H,18,21)
• InChIKey: OBHYCEHWQVZHMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9466578
• LogD (pH = 7.4): 1.0926887
• Log P: 1.441664
• 摩尔折射率: 84.1312 cm^3
• 极化性: 32.280647 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: 1.71
• LOG S: -2.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6