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

• ChemBase ID: 219668
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C21H23N3O4/c1-12-14-4-6-18(27-3)13(2)20(14)28-21(26)15(12)5-7-19(25)24-9-8-16-17(10-24)23-11-22-16/h4,6,11H,5,7-10H2,1-3H3,(H,22,23)
• InChIKey: MFGPXYKMHCXUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275578
• PubChem CID: 16409559

CALCULATED PROPERTIES

• Acid pKa: 12.308445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0216632
• LogD (pH = 7.4): 1.6152143
• Log P: 1.6390761
• Molar Refractivity: 104.3518 cm^3
• Polarizability: 39.778538 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds