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

• ChemBase编号: 435740
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1[nH]cc(n1)C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN4O/c1-11-9-18-14(19-11)10-21(4)16(22)15(20(2)3)12-5-7-13(17)8-6-12/h5-9,15H,10H2,1-4H3,(H,18,19)
• InChIKey: GVUJJBDTNPANJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9973353
• LogD (pH = 7.4): 1.0154966
• Log P: 1.1982334
• 摩尔折射率: 83.7485 cm^3
• 极化性: 31.946005 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.76
• LOG S: -2.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5