4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol

• ChemBase ID: 392977
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c(onc1CC(C)C)c1cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H17N3O2/c1-11(2)9-16-19-17(22-20-16)13-5-8-15(18-10-13)12-3-6-14(21)7-4-12/h3-8,10-11,21H,9H2,1-2H3
• InChIKey: QECBIWUFTWUOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol
• IUPAC Traditional name: 4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol
• Synonyms: 4-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.263289
• LogD (pH = 7.4): 4.2616677
• Log P: 4.264969
• Molar Refractivity: 94.7648 cm^3
• Polarizability: 33.6729 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -3.6
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4