N-(pyridin-3-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 212736
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cnccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCc1cccnc1
• InChI: InChI=1S/C22H20N2O4/c1-12-11-27-20-14(3)21-17(7-16(12)20)13(2)18(22(26)28-21)8-19(25)24-10-15-5-4-6-23-9-15/h4-7,9,11H,8,10H2,1-3H3,(H,24,25)
• InChIKey: XDHPWVVPIQGXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164268646
• PubChem CID: 4965744

CALCULATED PROPERTIES

• Acid pKa: 14.569315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.639593
• LogD (pH = 7.4): 2.7111182
• Log P: 2.712132
• Molar Refractivity: 104.5522 cm^3
• Polarizability: 40.867172 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds