2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 639029
• Molecular Formular: C19H22FN7O2S
• Molecular Mass: 431.4870832
• Monoisotopic Mass: 431.1539722
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C19H22FN7O2S/c20-14-3-1-2-4-16(14)27-8-6-26(7-9-27)11-17-24-15(12-29-17)18(28)21-5-10-30-19-22-13-23-25-19/h1-4,12-13H,5-11H2,(H,21,28)(H,22,23,25)
• InChIKey: AHYHTPAZGNJNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -4.42
• Polar Surface Area: 103.18 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 7.410482
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5458996
• LogD (pH = 7.4): 1.452993
• Log P: 1.7429758
• Molar Refractivity: 114.3911 cm^3
• Polarizability: 41.93776 Å^3
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 8