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

• ChemBase编号: 865212
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(n(c2cc(NC(=O)C)ccc2)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1ccnc1c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H19N3O2S/c1-14(24)22-15-5-4-6-16(13-15)23-12-11-21-19(23)18-8-7-17(26-18)9-10-20(2,3)25/h4-8,11-13,25H,1-3H3,(H,22,24)
• InChIKey: OPMBVSKORSZJGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.536644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1565156
• LogD (pH = 7.4): 3.309679
• Log P: 3.3121243
• 摩尔折射率: 122.1498 cm^3
• 极化性: 39.951714 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: 3.69
• LOG S: -5.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5