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

• ChemBase ID: 214212
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C27H22N2O4/c1-17-20(9-10-26(30)29-15-18-6-5-11-28-14-18)27(31)33-25-13-24-22(12-21(17)25)23(16-32-24)19-7-3-2-4-8-19/h2-8,11-14,16H,9-10,15H2,1H3,(H,29,30)
• InChIKey: MJDDCDLGDNWBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270122
• PubChem CID: 4869656

CALCULATED PROPERTIES

• Acid pKa: 14.972542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7045438
• LogD (pH = 7.4): 3.7760694
• Log P: 3.7770832
• Molar Refractivity: 124.207 cm^3
• Polarizability: 50.16504 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds