2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 679687
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: C(=O)(N(Cc1n(ccn1)C)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(Cc1nccn1C)C)N(C)C
• InChI: InChI=1S/C16H21FN4O/c1-19(2)15(12-5-7-13(17)8-6-12)16(22)21(4)11-14-18-9-10-20(14)3/h5-10,15H,11H2,1-4H3
• InChIKey: NIZLWZBUCCMUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82541436
• LogD (pH = 7.4): 1.109337
• Log P: 1.2905393
• 摩尔折射率: 84.0537 cm^3
• 极化性: 31.941214 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5