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

• ChemBase ID: 213888
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCc1cnccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCc1cccnc1
• InChI: InChI=1S/C22H20N2O4/c1-12-7-17-20(21-19(12)13(2)11-27-21)14(3)16(22(26)28-17)8-18(25)24-10-15-5-4-6-23-9-15/h4-7,9,11H,8,10H2,1-3H3,(H,24,25)
• InChIKey: SQHFVBHPBMONCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269798
• PubChem CID: 4869089

CALCULATED PROPERTIES

• Acid pKa: 14.51742
• 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: 40.86775 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