5-(cyclohex-1-en-1-yl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase ID: 448660
• Molecular Formular: C18H19FN2O2
• Molecular Mass: 314.3540632
• Monoisotopic Mass: 314.14305608
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1C1=CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)C1=CCCCC1
• InChI: InChI=1S/C18H19FN2O2/c19-15-8-6-14(7-9-15)18(10-11-22-12-18)17-20-16(23-21-17)13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2
• InChIKey: NTEGEVOYXHYSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohex-1-en-1-yl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(cyclohex-1-en-1-yl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• Synonyms: 5-(1-cyclohexen-1-yl)-3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5480547
• LogD (pH = 7.4): 4.5480547
• Log P: 4.5480547
• Molar Refractivity: 97.1198 cm^3
• Polarizability: 32.11084 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -4.44
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3