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

• ChemBase ID: 217237
• Molecular Formular: C26H20N2O4
• Molecular Mass: 424.448
• Monoisotopic Mass: 424.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H20N2O4/c1-16-19(9-10-25(29)28-18-8-5-11-27-14-18)26(30)32-24-13-23-21(12-20(16)24)22(15-31-23)17-6-3-2-4-7-17/h2-8,11-15H,9-10H2,1H3,(H,28,29)
• InChIKey: LHWMHBKYVDDKNW-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-yl)propanamide
• IUPAC Traditional name: 3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(pyridin-3-yl)propanamide

Database IDs

• PubChem SID: 164273147
• PubChem CID: 16407332

CALCULATED PROPERTIES

• Acid pKa: 12.705751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0415597
• LogD (pH = 7.4): 4.0698013
• Log P: 4.0701785
• Molar Refractivity: 121.1528 cm^3
• Polarizability: 48.31197 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