5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 441697
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1nccs1
• InChI: InChI=1S/C14H14N2O3S/c1-14(2,18)6-5-10-3-4-11(19-10)13(17)16-9-12-15-7-8-20-12/h3-4,7-8,18H,9H2,1-2H3,(H,16,17)
• InChIKey: SSAWPSGARIDZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-(1,3-thiazol-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.385914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8876923
• LogD (pH = 7.4): 0.88788533
• Log P: 0.8878882
• 摩尔折射率: 72.9543 cm^3
• 极化性: 28.057829 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -4.55
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5