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

• ChemBase ID: 218971
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCNC(=O)c1ccncc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C25H25N3O5/c1-13-11-19-22(23-21(13)14(2)16(4)32-23)15(3)18(25(31)33-19)12-20(29)27-9-10-28-24(30)17-5-7-26-8-6-17/h5-8,11H,9-10,12H2,1-4H3,(H,27,29)(H,28,30)
• InChIKey: NFERUCIBERFAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274881
• PubChem CID: 16408904

CALCULATED PROPERTIES

• Acid pKa: 14.017784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0601065
• LogD (pH = 7.4): 2.0632174
• Log P: 2.0632575
• Molar Refractivity: 123.1534 cm^3
• Polarizability: 47.32088 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds