N-(2,3-dihydroxypropyl)-2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 218581
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCC(O)CO)C)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)O
• InChI: InChI=1S/C24H23NO6/c1-13-8-19-22(23-21(13)18(12-30-23)15-6-4-3-5-7-15)14(2)17(24(29)31-19)9-20(28)25-10-16(27)11-26/h3-8,12,16,26-27H,9-11H2,1-2H3,(H,25,28)
• InChIKey: UMIFOPGSRVKNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164274491
• PubChem CID: 16408536

CALCULATED PROPERTIES

• Acid pKa: 13.89768
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0186982
• LogD (pH = 7.4): 2.0186982
• Log P: 2.0186982
• Molar Refractivity: 114.4463 cm^3
• Polarizability: 46.284477 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds