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

• ChemBase ID: 609919
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c12c(noc1CCN(C2)CC(O)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC(CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C22H24N2O2/c1-2-19(25)14-24-13-12-21-20(15-24)22(23-26-21)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19,25H,2,12-15H2,1H3
• InChIKey: BXGINNRSQKCSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2274871
• LogD (pH = 7.4): 2.9995692
• Log P: 3.9396727
• Molar Refractivity: 104.4757 cm^3
• Polarizability: 42.531055 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: 3.86
• LOG S: -4.03
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5