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

• ChemBase ID: 319804
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12c(noc1CCN(C2)Cc1c2OCOc2ccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C20H18N2O3/c1-2-5-14(6-3-1)19-16-12-22(10-9-17(16)25-21-19)11-15-7-4-8-18-20(15)24-13-23-18/h1-8H,9-13H2
• InChIKey: IBMQVGOZDAUIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6257012
• LogD (pH = 7.4): 3.1520853
• Log P: 3.3911583
• Molar Refractivity: 94.4839 cm^3
• Polarizability: 37.403206 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -2.66
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3