5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 742641
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C20H19N3O3/c1-20(2,25)10-9-16-7-8-18(26-16)19(24)22-13-15-5-3-4-6-17(15)23-12-11-21-14-23/h3-8,11-12,14,25H,13H2,1-2H3,(H,22,24)
• InChIKey: MUHIHLVQFXZZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[2-(imidazol-1-yl)phenyl]methyl}furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-imidazol-1-yl)benzyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.46147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4442778
• LogD (pH = 7.4): 1.8867198
• Log P: 1.9190935
• 摩尔折射率: 106.3673 cm^3
• 极化性: 37.27653 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.83
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6