2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(pyridin-3-yl)acetamide

• ChemBase ID: 218454
• Molecular Formular: C27H24N2O5
• Molecular Mass: 456.48986
• Monoisotopic Mass: 456.16852188
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)Nc2cnccc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C27H24N2O5/c1-27(2)11-10-19-21(34-27)14-22(32-16-23(30)29-18-9-6-12-28-15-18)25-20(13-24(31)33-26(19)25)17-7-4-3-5-8-17/h3-9,12-15H,10-11,16H2,1-2H3,(H,29,30)
• InChIKey: ONBCRNLYYDRLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(pyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164274364
• PubChem CID: 16408417

CALCULATED PROPERTIES

• Acid pKa: 11.763799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7494226
• LogD (pH = 7.4): 3.7770522
• Log P: 3.7774372
• Molar Refractivity: 137.2003 cm^3
• Polarizability: 48.618187 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds