N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 214113
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc3c(OCCO3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H21NO6/c1-12-11-30-22-14(3)23-17(9-16(12)22)13(2)18(24(27)31-23)10-21(26)25-15-4-5-19-20(8-15)29-7-6-28-19/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,25,26)
• InChIKey: JXSKEDMSZOACDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164270023
• PubChem CID: 4869474

CALCULATED PROPERTIES

• Acid pKa: 10.942119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7360306
• LogD (pH = 7.4): 3.7359076
• Log P: 3.7360322
• Molar Refractivity: 114.6123 cm^3
• Polarizability: 44.231575 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