2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 214464
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cnccc1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C27H22N2O4/c1-16-20-11-22-23(19-8-4-3-5-9-19)15-32-25(22)17(2)26(20)33-27(31)21(16)12-24(30)29-14-18-7-6-10-28-13-18/h3-11,13,15H,12,14H2,1-2H3,(H,29,30)
• InChIKey: RQYDRUMPAYTEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270374
• PubChem CID: 4967648

CALCULATED PROPERTIES

• Acid pKa: 14.59533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.773397
• LogD (pH = 7.4): 3.844922
• Log P: 3.8459358
• Molar Refractivity: 124.6472 cm^3
• Polarizability: 50.086067 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