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

• ChemBase ID: 219688
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H19N3O4/c1-11-9-27-18-7-19-14(5-13(11)18)12(2)15(21(26)28-19)6-20(25)24-4-3-16-17(8-24)23-10-22-16/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,22,23)
• InChIKey: NFKKMLMENFVSJN-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)-3,5-dimethyl-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)-3,5-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275598
• PubChem CID: 16409579

CALCULATED PROPERTIES

• Acid pKa: 12.306595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89389044
• LogD (pH = 7.4): 1.4874405
• Log P: 1.5113021
• Molar Refractivity: 102.1287 cm^3
• Polarizability: 39.776012 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds