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

• ChemBase ID: 218798
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)O
• InChI: InChI=1S/C24H23NO6/c1-14-17-8-19-20(15-6-4-3-5-7-15)13-30-21(19)10-22(17)31-24(28)18(14)9-23(27)25-11-16(26)12-29-2/h3-8,10,13,16,26H,9,11-12H2,1-2H3,(H,25,27)
• InChIKey: KAQFZYSBTPDCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274708
• PubChem CID: 16408745

CALCULATED PROPERTIES

• Acid pKa: 13.988192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1484034
• LogD (pH = 7.4): 2.1484032
• Log P: 2.1484034
• Molar Refractivity: 114.1563 cm^3
• Polarizability: 46.433586 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds