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

• ChemBase ID: 220024
• Molecular Formular: C26H28N2O6
• Molecular Mass: 464.51032
• Monoisotopic Mass: 464.19473663
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc(NC(=O)C)ccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cccc(c1)NC(=O)C)c(=O)o2
• InChI: InChI=1S/C26H28N2O6/c1-14-19(12-22(30)28-17-8-6-7-16(11-17)27-15(2)29)25(31)33-24-18-9-10-26(3,4)34-20(18)13-21(32-5)23(14)24/h6-8,11,13H,9-10,12H2,1-5H3,(H,27,29)(H,28,30)
• InChIKey: OQXOOQNPLTYGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275934
• PubChem CID: 17571884

CALCULATED PROPERTIES

• Acid pKa: 10.872492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1409085
• LogD (pH = 7.4): 3.140764
• Log P: 3.1409101
• Molar Refractivity: 129.4884 cm^3
• Polarizability: 48.515713 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