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

• ChemBase ID: 499111
• Molecular Formular: C21H19FN2O4
• Molecular Mass: 382.3849632
• Monoisotopic Mass: 382.13288532
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)c1c(F)cccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(no3)c2ccccc2F)cc2c1OCO2
• InChI: InChI=1S/C21H19FN2O4/c1-25-18-8-13(9-19-21(18)27-12-26-19)10-24-7-6-17-15(11-24)20(23-28-17)14-4-2-3-5-16(14)22/h2-5,8-9H,6-7,10-12H2,1H3
• InChIKey: BUSCLDWQKQRMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 3.61
• LOG S: -2.62
• Polar Surface Area: 56.96 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.066578
• LogD (pH = 7.4): 3.280774
• Log P: 3.376189
• Molar Refractivity: 101.1635 cm^3
• Polarizability: 39.591457 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4