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

• ChemBase ID: 548755
• Molecular Formular: C23H22N2O2
• Molecular Mass: 358.43298
• Monoisotopic Mass: 358.16812795
• SMILES: c12c(noc2CCN(C1)C(=O)C=C(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H22N2O2/c1-16(2)14-22(26)25-13-12-21-20(15-25)23(24-27-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: WFPJUCZLZINOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-en-1-one
• IUPAC Traditional name: 3-methyl-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-en-1-one
• Synonyms: 3-biphenyl-4-yl-5-(3-methylbut-2-enoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3038597
• LogD (pH = 7.4): 4.3038607
• Log P: 4.3038607
• Molar Refractivity: 108.115 cm^3
• Polarizability: 43.264328 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -4.96
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3