7-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-propyl-2H-chromen-2-one

• ChemBase ID: 219122
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c12c(nc[nH]2)CCN(C(=O)COc2cc3oc(=O)cc(c3cc2)CCC)C1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O4/c1-2-3-13-8-20(25)27-18-9-14(4-5-15(13)18)26-11-19(24)23-7-6-16-17(10-23)22-12-21-16/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: VZDPPMQYOQVWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-propylchromen-2-one

Database IDs

• PubChem SID: 164275032
• PubChem CID: 16409039

CALCULATED PROPERTIES

• Acid pKa: 12.308386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9109233
• LogD (pH = 7.4): 1.5044682
• Log P: 1.5283293
• Molar Refractivity: 99.3727 cm^3
• Polarizability: 38.0154 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds