5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 777845
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c1(c2oc3c(c2C)cccc3F)nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)c1oc2c(c1C)cccc2F)C
• InChI: InChI=1S/C14H13FN2O2/c1-7(2)13-16-14(19-17-13)11-8(3)9-5-4-6-10(15)12(9)18-11/h4-7H,1-3H3
• InChIKey: HSKOKWXBPYATSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3402815
• LogD (pH = 7.4): 4.340282
• Log P: 4.340282
• Molar Refractivity: 79.5777 cm^3
• Polarizability: 26.986692 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -4.03
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2