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

• ChemBase ID: 219038
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)Nc1cnccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)Nc1cccnc1
• InChI: InChI=1S/C22H20N2O4/c1-11-8-17-20(21-19(11)12(2)14(4)27-21)13(3)16(22(26)28-17)9-18(25)24-15-6-5-7-23-10-15/h5-8,10H,9H2,1-4H3,(H,24,25)
• InChIKey: FNRVJZCANLNRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274948
• PubChem CID: 16408965

CALCULATED PROPERTIES

• Acid pKa: 10.82095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1762586
• LogD (pH = 7.4): 3.20425
• Log P: 3.2047887
• Molar Refractivity: 106.6477 cm^3
• Polarizability: 40.781986 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds