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

• ChemBase ID: 218909
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)O
• InChI: InChI=1S/C23H21NO6/c1-13-16-7-18-19(14-5-3-2-4-6-14)12-29-20(18)9-21(16)30-23(28)17(13)8-22(27)24-10-15(26)11-25/h2-7,9,12,15,25-26H,8,10-11H2,1H3,(H,24,27)
• InChIKey: XKPKLNHUHLDTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274819
• PubChem CID: 16408849

CALCULATED PROPERTIES

• Acid pKa: 13.903626
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5052768
• LogD (pH = 7.4): 1.5052767
• Log P: 1.5052769
• Molar Refractivity: 109.4051 cm^3
• Polarizability: 44.51799 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