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

• ChemBase ID: 214499
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cc3c(OCO3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H21NO6/c1-12-10-28-22-14(3)23-18(9-17(12)22)13(2)16(24(27)31-23)5-7-21(26)25-15-4-6-19-20(8-15)30-11-29-19/h4,6,8-10H,5,7,11H2,1-3H3,(H,25,26)
• InChIKey: TYOIWCGYKJKSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270409
• PubChem CID: 4967704

CALCULATED PROPERTIES

• Acid pKa: 14.207626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.290702
• LogD (pH = 7.4): 4.290702
• Log P: 4.290702
• Molar Refractivity: 114.0228 cm^3
• Polarizability: 44.229122 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