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

• ChemBase ID: 212494
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cc3c(OCO3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21NO6/c1-12-10-28-22-14(3)23-17(7-16(12)22)13(2)18(24(27)31-23)8-21(26)25-9-15-4-5-19-20(6-15)30-11-29-19/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: HWYQARHDEAAKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268404
• PubChem CID: 4965054

CALCULATED PROPERTIES

• Acid pKa: 14.520783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.553038
• LogD (pH = 7.4): 3.553038
• Log P: 3.553038
• Molar Refractivity: 112.476 cm^3
• Polarizability: 44.23767 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