4-methoxy-5-{5-[2-(2-methoxyphenoxy)acetamido]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222831
• Molecular Formular: C24H25N5O5
• Molecular Mass: 463.4858
• Monoisotopic Mass: 463.18556893
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2c(OC)cccc2)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1OC)C)C(=O)N
• InChI: InChI=1S/C24H25N5O5/c1-28-12-15(23(25)31)22(33-4)21(28)24-27-16-11-14(9-10-17(16)29(24)2)26-20(30)13-34-19-8-6-5-7-18(19)32-3/h5-12H,13H2,1-4H3,(H2,25,31)(H,26,30)
• InChIKey: ZVXINPKBKODRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-{5-[2-(2-methoxyphenoxy)acetamido]-1-methyl-1H-1,3-benzodiazol-2-yl}-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 4-methoxy-5-{5-[2-(2-methoxyphenoxy)acetamido]-1-methyl-1,3-benzodiazol-2-yl}-1-methylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278741
• PubChem CID: 45490508

CALCULATED PROPERTIES

• Acid pKa: 12.258833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9868529
• LogD (pH = 7.4): 2.0209653
• Log P: 2.0214233
• Molar Refractivity: 137.3297 cm^3
• Polarizability: 49.166363 Å^3
• Polar Surface Area: 122.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds