5-[5-(4-chlorobenzamido)-1-methyl-1H-1,3-benzodiazol-2-yl]-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222893
• Molecular Formular: C22H20ClN5O3
• Molecular Mass: 437.8789
• Monoisotopic Mass: 437.12546721
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccc(cc2)Cl)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccc(cc1)Cl)C)C(=O)N
• InChI: InChI=1S/C22H20ClN5O3/c1-27-11-15(20(24)29)19(31-3)18(27)21-26-16-10-14(8-9-17(16)28(21)2)25-22(30)12-4-6-13(23)7-5-12/h4-11H,1-3H3,(H2,24,29)(H,25,30)
• InChIKey: KOZRJIRYZUUHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278803
• PubChem CID: 45490551

CALCULATED PROPERTIES

• Acid pKa: 10.713953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.085863
• LogD (pH = 7.4): 3.1197555
• Log P: 3.1204102
• Molar Refractivity: 130.3797 cm^3
• Polarizability: 45.97019 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds