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

• ChemBase ID: 594814
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(no3)c2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C21H20N2O4/c1-24-18-9-14(10-19-21(18)26-13-25-19)11-23-8-7-17-16(12-23)20(22-27-17)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13H2,1H3
• InChIKey: OIVSGIRQTMFBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5744408
• LogD (pH = 7.4): 3.0377266
• Log P: 3.2334871
• Molar Refractivity: 100.9471 cm^3
• Polarizability: 39.91565 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -2.35
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3