5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 392649
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C20H18N2O3S/c1-20(2,24)11-10-14-6-8-17(25-14)19(23)22-13-15-7-9-18(26-15)16-5-3-4-12-21-16/h3-9,12,24H,13H2,1-2H3,(H,22,23)
• InChIKey: UPIMTFFXIVCVPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.423814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8781698
• LogD (pH = 7.4): 2.8808846
• Log P: 2.8809197
• 摩尔折射率: 97.7002 cm^3
• 极化性: 38.907646 Å^3
• 极化表面积: 75.36 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: 2.02
• LOG S: -3.6
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6