4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide

• ChemBase ID: 396637
• Molecular Formular: C14H16N6O3S
• Molecular Mass: 348.38024
• Monoisotopic Mass: 348.1004594
• SMILES: c1(nc(on1)CCCC(=O)NCCSc1ncn[nH]1)c1occc1
• Canonical SMILES: O=C(NCCSc1ncn[nH]1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C14H16N6O3S/c21-11(15-6-8-24-14-16-9-17-19-14)4-1-5-12-18-13(20-23-12)10-3-2-7-22-10/h2-3,7,9H,1,4-6,8H2,(H,15,21)(H,16,17,19)
• InChIKey: KJSRSQNUCOXKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]butanamide
• Synonyms: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5271037
• LogD (pH = 7.4): 1.2468566
• Log P: 1.5323066
• Molar Refractivity: 100.5159 cm^3
• Polarizability: 33.56003 Å^3
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.88
• LOG S: -2.49
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 9