3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol

• ChemBase ID: 863544
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12c(noc1CCN(C2)CCCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c24-14-4-12-23-13-11-20-19(15-23)21(22-25-20)18-9-7-17(8-10-18)16-5-2-1-3-6-16/h1-3,5-10,24H,4,11-15H2
• InChIKey: UEZWLKBYZLYUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
• IUPAC Traditional name: 3-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
• Synonyms: 3-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50873286
• LogD (pH = 7.4): 2.280281
• Log P: 3.060535
• Molar Refractivity: 100.3983 cm^3
• Polarizability: 40.68406 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -2.62
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5