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

• ChemBase ID: 849777
• Molecular Formular: C21H17N3O2
• Molecular Mass: 343.37858
• Monoisotopic Mass: 343.1320768
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H17N3O2/c25-18-8-4-7-16(13-18)19-11-10-17(14-22-19)21-23-20(24-26-21)12-9-15-5-2-1-3-6-15/h1-8,10-11,13-14,25H,9,12H2
• InChIKey: NDFRQQCTYLYTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6167345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.113119
• LogD (pH = 7.4): 5.1115546
• Log P: 5.1141853
• Molar Refractivity: 110.3112 cm^3
• Polarizability: 39.530884 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -4.65
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 5