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

• ChemBase ID: 214551
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCc2ccncc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C28H26N2O5/c1-28(2)11-8-20-22(35-28)15-23(33-17-24(31)30-16-18-9-12-29-13-10-18)26-21(14-25(32)34-27(20)26)19-6-4-3-5-7-19/h3-7,9-10,12-15H,8,11,16-17H2,1-2H3,(H,30,31)
• InChIKey: APRQNCYTDJVENR-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-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270461
• PubChem CID: 4967827

CALCULATED PROPERTIES

• Acid pKa: 13.727284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3746552
• LogD (pH = 7.4): 3.4827209
• Log P: 3.4843419
• Molar Refractivity: 140.2545 cm^3
• Polarizability: 50.465275 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds