3-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide

• ChemBase ID: 199624
• Molecular Formular: C22H20N4O6
• Molecular Mass: 436.4174
• Monoisotopic Mass: 436.13828438
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(C(=O)Nc2ccc(cc2)OC)nccn1
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nccnc1NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H20N4O6/c1-29-13-6-4-12(5-7-13)25-20(27)17-19(24-11-10-23-17)26-21-14-8-9-15(30-2)18(31-3)16(14)22(28)32-21/h4-11,21H,1-3H3,(H,24,26)(H,25,27)
• InChIKey: YBNZUXYTWKLDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
• IUPAC Traditional name: 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide

Database IDs

• PubChem SID: 164255534
• PubChem CID: 3271451

CALCULATED PROPERTIES

• Acid pKa: 10.268047
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.9421542
• LogD (pH = 7.4): 2.9416025
• Log P: 2.942161
• Molar Refractivity: 116.2091 cm^3
• Polarizability: 43.20108 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds