methyl 3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

• ChemBase ID: 453514
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12c(noc2CCN(C1)C(=O)OC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3/c1-24-20(23)22-12-11-18-17(13-22)19(21-25-18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
• InChIKey: JCWNSQFOBGGZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5368624
• LogD (pH = 7.4): 3.5368626
• Log P: 3.5368626
• Molar Refractivity: 95.1354 cm^3
• Polarizability: 38.609497 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.06
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3