N-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]acetamide

• ChemBase ID: 394905
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: n1c(noc1c1cnc(NCCNC(=O)C)cc1)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O2/c1-11(24)19-8-9-20-15-7-6-12(10-21-15)17-22-16(23-25-17)13-4-2-3-5-14(13)18/h2-7,10H,8-9H2,1H3,(H,19,24)(H,20,21)
• InChIKey: PANDJBGSQILDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]acetamide
• IUPAC Traditional name: N-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]acetamide
• Synonyms: N-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.268479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2538993
• LogD (pH = 7.4): 2.3731027
• Log P: 2.3748677
• Molar Refractivity: 113.1472 cm^3
• Polarizability: 34.503017 Å^3
• Polar Surface Area: 92.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -3.97
• Polar Surface Area: 92.94 Å^2