N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 212028
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cc3c(OCO3)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23NO6/c1-12-15(4)31-23-14(3)24-18(8-17(12)23)13(2)19(25(28)32-24)9-22(27)26-10-16-5-6-20-21(7-16)30-11-29-20/h5-8H,9-11H2,1-4H3,(H,26,27)
• InChIKey: OFIKVIFYQCMFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164267938
• PubChem CID: 4839634

CALCULATED PROPERTIES

• Acid pKa: 14.497948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7525992
• LogD (pH = 7.4): 3.752599
• Log P: 3.7525992
• Molar Refractivity: 117.6257 cm^3
• Polarizability: 45.9992 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds