5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase ID: 755468
• Molecular Formular: C16H15ClFN5O2
• Molecular Mass: 363.7740032
• Monoisotopic Mass: 363.08983065
• SMILES: c1(nc(on1)CCc1nc(n[nH]1)Cl)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H15ClFN5O2/c17-15-19-12(21-22-15)5-6-13-20-14(23-25-13)16(7-8-24-9-16)10-1-3-11(18)4-2-10/h1-4H,5-9H2,(H,19,21,22)
• InChIKey: WUWZKXWCOWOCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-(5-chloro-2H-1,2,4-triazol-3-yl)ethyl]-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• Synonyms: 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.862211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0802126
• LogD (pH = 7.4): 3.06609
• Log P: 3.0803986
• Molar Refractivity: 102.1501 cm^3
• Polarizability: 33.19543 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -3.62
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5