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

• ChemBase ID: 197835
• 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)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO6/c1-13-12-30-20-11-21-18(10-17(13)20)14(2)16(24(27)31-21)4-6-23(26)25-15-3-5-19-22(9-15)29-8-7-28-19/h3,5,9-12H,4,6-8H2,1-2H3,(H,25,26)
• InChIKey: ZIAVIIJOQUDVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253745
• PubChem CID: 1751995

CALCULATED PROPERTIES

• Acid pKa: 14.2863245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6671796
• LogD (pH = 7.4): 3.6671793
• Log P: 3.6671796
• Molar Refractivity: 114.1721 cm^3
• Polarizability: 44.30642 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