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

• ChemBase ID: 216897
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H20N2O4/c1-12-14(3)27-18-11-19-17(10-16(12)18)13(2)15(22(26)28-19)7-8-21(25)24-20-6-4-5-9-23-20/h4-6,9-11H,7-8H2,1-3H3,(H,23,24,25)
• InChIKey: WFELIEGPBIAEOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272807
• PubChem CID: 8016421

CALCULATED PROPERTIES

• Acid pKa: 12.098714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7159414
• LogD (pH = 7.4): 3.7301996
• Log P: 3.7303934
• Molar Refractivity: 106.521 cm^3
• Polarizability: 40.85989 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