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

• ChemBase ID: 456515
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC Traditional name: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• Synonyms: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0846567
• LogD (pH = 7.4): 2.0846565
• Log P: 2.0846567
• Molar Refractivity: 94.287 cm^3
• Polarizability: 35.627224 Å^3
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.28
• LOG S: -3.75
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 7