3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide

• ChemBase ID: 855632
• Molecular Formular: C14H14FN7O2
• Molecular Mass: 331.3050632
• Monoisotopic Mass: 331.11930094
• SMILES: c1(nc(on1)CCC(=O)NC(c1nnn[nH]1)C)c1c(F)cccc1
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C14H14FN7O2/c1-8(13-18-21-22-19-13)16-11(23)6-7-12-17-14(20-24-12)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3,(H,16,23)(H,18,19,21,22)
• InChIKey: CWONUHNQDJKYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• Synonyms: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-tetrazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0463123
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25394642
• LogD (pH = 7.4): -0.07684203
• Log P: 1.4675503
• Molar Refractivity: 95.0486 cm^3
• Polarizability: 30.625765 Å^3
• Polar Surface Area: 122.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.52
• LOG S: -2.47
• Polar Surface Area: 122.48 Å^2
• Rotatable Bonds: 6