3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 486430
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12c(noc1CCN(C2)CC1OCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: C1COC(C1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c1-2-8-17-15(5-1)6-3-9-18(17)21-19-14-23(11-10-20(19)25-22-21)13-16-7-4-12-24-16/h1-3,5-6,8-9,16H,4,7,10-14H2
• InChIKey: XFJYUFQWZOMSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(naphthalen-1-yl)-5-(oxolan-2-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(1-naphthyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7882826
• LogD (pH = 7.4): 2.5621824
• Log P: 3.4515176
• Molar Refractivity: 98.8093 cm^3
• Polarizability: 40.25405 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -3.04
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3