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

• ChemBase编号: 456515
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(onc1CCNC(=O)c1oc(C#CC(O)(C)C)cc1)C1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N3O4/c1-19(2,24)11-9-14-7-8-15(25-14)17(23)20-12-10-16-21-18(26-22-16)13-5-3-4-6-13/h7-8,13,24H,3-6,10,12H2,1-2H3,(H,20,23)
• InChIKey: YFTYDAISSAGKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.469787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0846567
• LogD (pH = 7.4): 2.0846565
• Log P: 2.0846567
• 摩尔折射率: 94.287 cm^3
• 极化性: 35.627224 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 7