5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 654087
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: n1c(oc(n1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H17N3O4/c1-19(2,24)11-10-14-8-9-15(25-14)17(23)20-12-16-21-22-18(26-16)13-6-4-3-5-7-13/h3-9,24H,12H2,1-2H3,(H,20,23)
• InChIKey: ZRRYKEFKDPBLSS-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-phenyl-1,3,4-oxadiazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.341579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2353054
• LogD (pH = 7.4): 1.235305
• Log P: 1.2353054
• 摩尔折射率: 103.7731 cm^3
• 极化性: 35.616226 Å^3
• 极化表面积: 101.39 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 6