N-(2,3-dihydroxypropyl)-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 217752
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)O
• InChI: InChI=1S/C24H23NO6/c1-14-17(7-8-23(28)25-11-16(27)12-26)24(29)31-22-10-21-19(9-18(14)22)20(13-30-21)15-5-3-2-4-6-15/h2-6,9-10,13,16,26-27H,7-8,11-12H2,1H3,(H,25,28)
• InChIKey: YNZNGYWVBOXEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164273662
• PubChem CID: 16407748

CALCULATED PROPERTIES

• Acid pKa: 13.960744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9498447
• LogD (pH = 7.4): 1.9498454
• Log P: 1.9498456
• Molar Refractivity: 114.0061 cm^3
• Polarizability: 46.360493 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds