1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperazine

• ChemBase ID: 336547
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O3/c1-19-6-8-20(9-7-19)16(21)14-10-23-15(18-14)11-22-13-4-2-12(17)3-5-13/h2-5,10H,6-9,11H2,1H3
• InChIKey: IPKPTOHQUDUICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperazine
• Synonyms: 1-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19318132
• LogD (pH = 7.4): 1.1778351
• Log P: 1.2287698
• Molar Refractivity: 81.9365 cm^3
• Polarizability: 31.014542 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -1.24
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4