2-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase ID: 688749
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1OCCC1
• Canonical SMILES: Fc1cccc(c1)n1nc(c(c1)CN1CCCO1)c1ccc(o1)C
• InChI: InChI=1S/C18H18FN3O2/c1-13-6-7-17(24-13)18-14(11-21-8-3-9-23-21)12-22(20-18)16-5-2-4-15(19)10-16/h2,4-7,10,12H,3,8-9,11H2,1H3
• InChIKey: KHFPRJYXLOEPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• IUPAC Traditional name: 2-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}-1,2-oxazolidine
• Synonyms: 2-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}isoxazolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9375298
• LogD (pH = 7.4): 2.9375463
• Log P: 2.9375465
• Molar Refractivity: 89.3322 cm^3
• Polarizability: 35.497677 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.57
• LOG S: -3.85
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 4