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

• ChemBase ID: 216933
• 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)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H20N2O4/c1-12-14(3)27-19-10-20-18(9-17(12)19)13(2)16(22(26)28-20)6-7-21(25)24-15-5-4-8-23-11-15/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)
• InChIKey: IWNPYTZJCYBWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272843
• PubChem CID: 8016440

CALCULATED PROPERTIES

• Acid pKa: 12.705751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1073172
• LogD (pH = 7.4): 3.1355586
• Log P: 3.1359358
• Molar Refractivity: 106.2075 cm^3
• Polarizability: 40.857246 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