2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-ol

• ChemBase ID: 539594
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c12c(noc1CCN(C2)CCO)c1ccccc1
• Canonical SMILES: OCCN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C14H16N2O2/c17-9-8-16-7-6-13-12(10-16)14(15-18-13)11-4-2-1-3-5-11/h1-5,17H,6-10H2
• InChIKey: HCWIMMTUYNSSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanol
• Synonyms: 2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93843424
• LogD (pH = 7.4): 0.7957778
• Log P: 1.3533498
• Molar Refractivity: 70.3967 cm^3
• Polarizability: 27.810074 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -1.1
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3