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

• ChemBase ID: 338026
• Molecular Formular: C18H14FN3O3
• Molecular Mass: 339.3204632
• Monoisotopic Mass: 339.10191954
• SMILES: c12c(noc2CCN(c2c(C(=O)O)cccn2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncccc1C(=O)O
• InChI: InChI=1S/C18H14FN3O3/c19-12-4-1-3-11(9-12)16-14-10-22(8-6-15(14)25-21-16)17-13(18(23)24)5-2-7-20-17/h1-5,7,9H,6,8,10H2,(H,23,24)
• InChIKey: VZGVMCKCZIESAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4272738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4458858
• LogD (pH = 7.4): 0.5776437
• Log P: 1.4890697
• Molar Refractivity: 90.2321 cm^3
• Polarizability: 33.83296 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: 1.53
• LOG S: -2.98
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3