6-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219406
• Molecular Formular: C26H21N3O4
• Molecular Mass: 439.46264
• Monoisotopic Mass: 439.15320617
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H21N3O4/c1-15-17-9-19-20(16-5-3-2-4-6-16)13-32-23(19)11-24(17)33-26(31)18(15)10-25(30)29-8-7-21-22(12-29)28-14-27-21/h2-6,9,11,13-14H,7-8,10,12H2,1H3,(H,27,28)
• InChIKey: PLGMQPVIVHTXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-methyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275316
• PubChem CID: 16409309

CALCULATED PROPERTIES

• Acid pKa: 12.306595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0276945
• LogD (pH = 7.4): 2.6212444
• Log P: 2.645106
• Molar Refractivity: 122.2237 cm^3
• Polarizability: 48.965164 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds