N-(4-acetamidophenyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 219866
• Molecular Formular: C26H28N2O6
• Molecular Mass: 464.51032
• Monoisotopic Mass: 464.19473663
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(NC(=O)C)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cc1)NC(=O)C)c(=O)o2
• InChI: InChI=1S/C26H28N2O6/c1-14-19(12-22(30)28-17-8-6-16(7-9-17)27-15(2)29)25(31)33-24-18-10-11-26(3,4)34-20(18)13-21(32-5)23(14)24/h6-9,13H,10-12H2,1-5H3,(H,27,29)(H,28,30)
• InChIKey: TVIHDHQEMWOGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275776
• PubChem CID: 17571743

CALCULATED PROPERTIES

• Acid pKa: 10.877026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1409085
• LogD (pH = 7.4): 3.1407654
• Log P: 3.1409101
• Molar Refractivity: 129.4884 cm^3
• Polarizability: 48.515232 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds