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

• ChemBase ID: 216899
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc3c(OCO3)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21NO6/c1-11-14(4)30-22-13(3)23-17(8-16(11)22)12(2)18(24(27)31-23)9-21(26)25-15-5-6-19-20(7-15)29-10-28-19/h5-8H,9-10H2,1-4H3,(H,25,26)
• InChIKey: PXKHXKLPEWWBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272809
• PubChem CID: 4869810

CALCULATED PROPERTIES

• Acid pKa: 10.941619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.045693
• LogD (pH = 7.4): 4.04557
• Log P: 4.0456944
• Molar Refractivity: 114.5715 cm^3
• Polarizability: 44.15165 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds