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

• ChemBase ID: 597630
• Molecular Formular: C24H21N3O
• Molecular Mass: 367.44304
• Monoisotopic Mass: 367.16846231
• SMILES: c12c(noc1CCN(C2)Cc1cnccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C24H21N3O/c1-2-6-19(7-3-1)20-8-10-21(11-9-20)24-22-17-27(14-12-23(22)28-26-24)16-18-5-4-13-25-15-18/h1-11,13,15H,12,14,16-17H2
• InChIKey: LBTLLHPGLSAICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• Synonyms: 3-biphenyl-4-yl-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2748358
• LogD (pH = 7.4): 3.8819692
• Log P: 4.197478
• Molar Refractivity: 111.6963 cm^3
• Polarizability: 45.124687 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -2.24
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4