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

• ChemBase ID: 214307
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCc1cc2c(OCO2)cc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21NO6/c1-12-6-19-22(23-21(12)13(2)10-28-23)14(3)16(24(27)31-19)8-20(26)25-9-15-4-5-17-18(7-15)30-11-29-17/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: MDLFKGPBZAHXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270217
• PubChem CID: 4869807

CALCULATED PROPERTIES

• Acid pKa: 14.474291
• 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: 44.238243 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