5-methoxy-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H-pyran-4-one

• ChemBase ID: 678738
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c12c(noc1CCN(C2)Cc1cc(=O)c(co1)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C20H20N2O5/c1-24-14-5-3-4-13(8-14)20-16-11-22(7-6-18(16)27-21-20)10-15-9-17(23)19(25-2)12-26-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: ZQGWBULCQRYBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyran-4-one
• Synonyms: 5-methoxy-2-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4093343
• LogD (pH = 7.4): 2.0003285
• Log P: 2.016703
• Molar Refractivity: 102.3232 cm^3
• Polarizability: 39.1614 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.41
• LOG S: -2.08
• Polar Surface Area: 77.94 Å^2
• Rotatable Bonds: 5