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

• ChemBase ID: 826127
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c12c(noc1CCN(C2)Cc1cocc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1cocc1
• InChI: InChI=1S/C17H16N2O2/c1-2-4-14(5-3-1)17-15-11-19(8-6-16(15)21-18-17)10-13-7-9-20-12-13/h1-5,7,9,12H,6,8,10-11H2
• InChIKey: KTGIRPSKXCBSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.807981 Å^3
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95872414
• LogD (pH = 7.4): 2.5779161
• Log P: 2.9081705
• Molar Refractivity: 81.2304 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -2.1