3-phenyl-5-[3-(propan-2-yloxy)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 626931
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(OC(C)C)ccc1)c1ccccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-15(2)26-18-10-6-9-17(13-18)22(25)24-12-11-20-19(14-24)21(23-27-20)16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: YLDZVDSHOMTMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-[3-(propan-2-yloxy)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-(3-isopropoxybenzoyl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-(3-isopropoxybenzoyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.740232
• LogD (pH = 7.4): 3.7402322
• Log P: 3.7402322
• Molar Refractivity: 104.6767 cm^3
• Polarizability: 40.683235 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -4.6
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4