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

• ChemBase ID: 446952
• Molecular Formular: C24H19N3O3
• Molecular Mass: 397.42596
• Monoisotopic Mass: 397.14264148
• SMILES: c12c(noc2CCN(c2c(C(=O)O)cccn2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H19N3O3/c28-24(29)19-7-4-13-25-23(19)27-14-12-21-20(15-27)22(26-30-21)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-11,13H,12,14-15H2,(H,28,29)
• InChIKey: UNUBZHJWHJCPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4278393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9504087
• LogD (pH = 7.4): 2.0821671
• Log P: 2.993578
• Molar Refractivity: 115.1519 cm^3
• Polarizability: 45.103233 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -4.8
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4