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

• ChemBase ID: 219796
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ncc(cc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cn1)C)c(=O)o2
• InChI: InChI=1S/C24H26N2O5/c1-13-6-7-19(25-12-13)26-20(27)10-16-14(2)21-18(29-5)11-17-15(22(21)30-23(16)28)8-9-24(3,4)31-17/h6-7,11-12H,8-10H2,1-5H3,(H,25,26,27)
• InChIKey: BGVLUHVBYKIMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275706
• PubChem CID: 17571683

CALCULATED PROPERTIES

• Acid pKa: 10.679869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7896876
• LogD (pH = 7.4): 3.7931318
• Log P: 3.7934062
• Molar Refractivity: 117.8232 cm^3
• Polarizability: 44.49648 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds