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

• ChemBase ID: 211597
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO6/c1-13-11-28-20-9-21-18(8-17(13)20)14(2)16(24(27)31-21)4-6-23(26)25-10-15-3-5-19-22(7-15)30-12-29-19/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H,25,26)
• InChIKey: DFXXEJLQZQPFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267507
• PubChem CID: 4838683

CALCULATED PROPERTIES

• Acid pKa: 14.690061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4841847
• LogD (pH = 7.4): 3.484185
• Log P: 3.4841852
• Molar Refractivity: 112.0358 cm^3
• Polarizability: 44.312485 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds