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

• ChemBase ID: 218407
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ncccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H20N2O4/c1-12-11-27-20-14(3)21-17(10-16(12)20)13(2)15(22(26)28-21)7-8-19(25)24-18-6-4-5-9-23-18/h4-6,9-11H,7-8H2,1-3H3,(H,23,24,25)
• InChIKey: LCHBYMZHKLICOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274317
• PubChem CID: 16408375

CALCULATED PROPERTIES

• Acid pKa: 12.098714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0298014
• LogD (pH = 7.4): 4.0440598
• Log P: 4.0442533
• Molar Refractivity: 106.4125 cm^3
• Polarizability: 40.862545 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