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

• ChemBase ID: 217632
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(O)CO)C)c(co3)C)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)O
• InChI: InChI=1S/C19H21NO6/c1-9-4-14-17(18-16(9)10(2)8-25-18)11(3)13(19(24)26-14)5-15(23)20-6-12(22)7-21/h4,8,12,21-22H,5-7H2,1-3H3,(H,20,23)
• InChIKey: AYMWDTYMOWJTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273542
• PubChem CID: 16407630

CALCULATED PROPERTIES

• Acid pKa: 13.894108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.88489425
• LogD (pH = 7.4): 0.88489413
• Log P: 0.8848943
• Molar Refractivity: 94.3513 cm^3
• Polarizability: 37.127346 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds