N-(4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)acetamide

• ChemBase编号: 478954
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1(c(ncc1)c1ccc(C#CC(O)(C)C)cc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)n1ccnc1c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H21N3O2/c1-16(26)24-19-8-10-20(11-9-19)25-15-14-23-21(25)18-6-4-17(5-7-18)12-13-22(2,3)27/h4-11,14-15,27H,1-3H3,(H,24,26)
• InChIKey: QAVHARKFOQYODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]imidazol-1-yl}phenyl)acetamide
• 别名: N-(4-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.709086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9609103
• LogD (pH = 7.4): 3.3911953
• Log P: 3.4025369
• 摩尔折射率: 125.4758 cm^3
• 极化性: 41.297466 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 4.09
• LOG S: -5.31
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5