5-(4-methoxy-3,5-dimethylbenzoyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 740479
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c12c(noc2CCN(C(=O)c2cc(c(c(c2)C)OC)C)C1)c1ccccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-14-11-17(12-15(2)21(14)26-3)22(25)24-10-9-19-18(13-24)20(23-27-19)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: VQNAAOMUNGXDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9936917
• LogD (pH = 7.4): 3.9936922
• Log P: 3.9936922
• Molar Refractivity: 105.5917 cm^3
• Polarizability: 40.52882 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• 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: 3