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

• ChemBase ID: 472818
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: c12c(noc1CCN(C2)C(=O)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H18N2O2/c1-14(23)22-12-11-19-18(13-22)20(21-24-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
• InChIKey: HCWMYKKRONUNQT-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]ethan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: 5-acetyl-3-(4-biphenylyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9175713
• LogD (pH = 7.4): 2.9175715
• Log P: 2.9175715
• Molar Refractivity: 93.5118 cm^3
• Polarizability: 37.95579 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.75
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2