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

• ChemBase ID: 213504
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cnccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCc1cccnc1
• InChI: InChI=1S/C23H22N2O4/c1-12-15(4)28-21-14(3)22-18(8-17(12)21)13(2)19(23(27)29-22)9-20(26)25-11-16-6-5-7-24-10-16/h5-8,10H,9,11H2,1-4H3,(H,25,26)
• InChIKey: XCTMPFFITAPIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269414
• PubChem CID: 4967488

CALCULATED PROPERTIES

• Acid pKa: 14.544592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8391542
• LogD (pH = 7.4): 2.9106796
• Log P: 2.9116933
• Molar Refractivity: 109.7019 cm^3
• Polarizability: 42.630375 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