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

• ChemBase ID: 848740
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(noc2CCN(C1)C(C(=O)N)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O2/c1-14(21(22)25)24-12-11-19-18(13-24)20(23-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3,(H2,22,25)
• InChIKey: MLPIBVXARBAQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.729089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7369896
• LogD (pH = 7.4): 2.8568335
• Log P: 2.9304821
• Molar Refractivity: 101.6413 cm^3
• Polarizability: 41.24047 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.77
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4