2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 683577
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(n(ccn1)CCC)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CCCn1ccnc1CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H23FN4O/c1-4-9-22-10-8-19-15(22)12-20-17(23)16(21(2)3)13-6-5-7-14(18)11-13/h5-8,10-11,16H,4,9,12H2,1-3H3,(H,20,23)
• InChIKey: VLLFQPQZNKDBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-propylimidazol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.462268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.008324059
• LogD (pH = 7.4): 1.8089229
• Log P: 1.9461936
• 摩尔折射率: 88.4296 cm^3
• 极化性: 33.77788 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7