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

• ChemBase ID: 315387
• Molecular Formular: C22H27FN6O2
• Molecular Mass: 426.4871832
• Monoisotopic Mass: 426.21795235
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN6O2/c1-26(8-7-17-13-24-27(2)14-17)22(30)19-16-31-21(25-19)15-28-9-11-29(12-10-28)20-6-4-3-5-18(20)23/h3-6,13-14,16H,7-12,15H2,1-2H3
• InChIKey: IMLWRYZGPKYDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7439996
• LogD (pH = 7.4): 1.9324604
• Log P: 1.9354793
• Molar Refractivity: 128.1729 cm^3
• Polarizability: 43.28729 Å^3
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.15
• LOG S: -2.04
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 7