2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid

• ChemBase ID: 659072
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: c12c(noc2CCN(c2c(C(=O)O)cccn2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1cccnc1N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H17N3O3/c26-22(27)17-9-4-11-23-21(17)25-12-10-19-18(13-25)20(24-28-19)16-8-3-6-14-5-1-2-7-15(14)16/h1-9,11H,10,12-13H2,(H,26,27)
• InChIKey: NRYHLVMQIMLAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid
• Synonyms: 2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4270356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.292661
• LogD (pH = 7.4): 1.4244184
• Log P: 2.335851
• Molar Refractivity: 106.4659 cm^3
• Polarizability: 41.655293 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.25
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3