3-ethyl-4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one

• ChemBase ID: 344565
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: n1c(noc1c1cnc(N2C(C(=O)NCC2)CC)cc1)c1c(F)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O2/c1-2-15-18(26)21-9-10-25(15)16-8-7-12(11-22-16)19-23-17(24-27-19)13-5-3-4-6-14(13)20/h3-8,11,15H,2,9-10H2,1H3,(H,21,26)
• InChIKey: IHZLSRQXHHAIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.733004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6917222
• LogD (pH = 7.4): 3.7534842
• Log P: 3.7543344
• Molar Refractivity: 119.8408 cm^3
• Polarizability: 37.45252 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.22
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3