2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 214103
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCc1ccncc1
• InChI: InChI=1S/C27H22N2O4/c1-16-20-12-22-24(32-17(2)26(22)19-6-4-3-5-7-19)14-23(20)33-27(31)21(16)13-25(30)29-15-18-8-10-28-11-9-18/h3-12,14H,13,15H2,1-2H3,(H,29,30)
• InChIKey: YVTPJIUKDPTFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270013
• PubChem CID: 4869455

CALCULATED PROPERTIES

• Acid pKa: 14.532651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4223888
• LogD (pH = 7.4): 3.5304549
• Log P: 3.532076
• Molar Refractivity: 124.7557 cm^3
• Polarizability: 50.0832 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds