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

• ChemBase ID: 436536
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c12c(noc1CCN(C2)C(COc1ccccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)COc1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-15(13-25-17-5-3-2-4-6-17)24-10-9-19-18(12-24)22(23-28-19)16-7-8-20-21(11-16)27-14-26-20/h2-8,11,15H,9-10,12-14H2,1H3
• InChIKey: PJCZZVUCYVRFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1958187
• LogD (pH = 7.4): 2.9660215
• Log P: 3.72731
• Molar Refractivity: 104.8423 cm^3
• Polarizability: 41.760582 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.84
• LOG S: -2.75
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5