2-{5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}acetamide

• ChemBase编号: 697948
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)N)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: NC(=O)Cn1cnc(c1c1ccc(s1)C#CC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c1-20(2,25)11-10-15-8-9-16(26-15)19-18(14-6-4-3-5-7-14)22-13-23(19)12-17(21)24/h3-9,13,25H,12H2,1-2H3,(H2,21,24)
• InChIKey: IKNRBEAMWRKYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-4-phenylimidazol-1-yl}acetamide
• 别名: 2-{5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-4-phenyl-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.643872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5685527
• LogD (pH = 7.4): 2.66167
• Log P: 2.663028
• 摩尔折射率: 99.773 cm^3
• 极化性: 41.3261 Å^3
• 极化表面积: 81.14 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: 2
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6