N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214396
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23NO6/c1-12-7-20-23(24-22(12)13(2)15(4)31-24)14(3)17(25(28)32-20)9-21(27)26-10-16-5-6-18-19(8-16)30-11-29-18/h5-8H,9-11H2,1-4H3,(H,26,27)
• InChIKey: SHNOFRMASNNQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270306
• PubChem CID: 4869945

CALCULATED PROPERTIES

• Acid pKa: 14.504177
• 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: 45.999756 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