2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 846298
• Molecular Formular: C20H23FN6O2
• Molecular Mass: 398.4340232
• Monoisotopic Mass: 398.18665223
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H23FN6O2/c21-16-3-1-2-4-18(16)27-9-7-26(8-10-27)13-19-25-17(14-29-19)20(28)22-6-5-15-11-23-24-12-15/h1-4,11-12,14H,5-10,13H2,(H,22,28)(H,23,24)
• InChIKey: IXHFXXHKINTJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.238599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3960943
• LogD (pH = 7.4): 1.5850922
• Log P: 1.5881271
• Molar Refractivity: 108.0602 cm^3
• Polarizability: 39.702244 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -4.12
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 7