3-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-7-methoxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 219650
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O4/c1-11-13-4-5-17(26-3)12(2)19(13)27-20(25)14(11)8-18(24)23-7-6-15-16(9-23)22-10-21-15/h4-5,10H,6-9H2,1-3H3,(H,21,22)
• InChIKey: MKEJTZHAXSMBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-7-methoxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-7-methoxy-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164275560
• PubChem CID: 16409542

CALCULATED PROPERTIES

• Acid pKa: 12.306654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5770958
• LogD (pH = 7.4): 1.1706458
• Log P: 1.1945074
• Molar Refractivity: 99.7508 cm^3
• Polarizability: 37.942642 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds