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

• ChemBase ID: 197600
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H21NO6/c1-12-14(3)30-20-10-21-18(9-17(12)20)13(2)16(24(27)31-21)5-7-23(26)25-15-4-6-19-22(8-15)29-11-28-19/h4,6,8-10H,5,7,11H2,1-3H3,(H,25,26)
• InChIKey: QIUALMCVCAAWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253510
• PubChem CID: 1751374

CALCULATED PROPERTIES

• Acid pKa: 14.207626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9768417
• LogD (pH = 7.4): 3.9768417
• Log P: 3.9768417
• Molar Refractivity: 114.1313 cm^3
• Polarizability: 44.226498 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