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

• ChemBase ID: 223095
• Molecular Formular: C23H22ClN5O4
• Molecular Mass: 467.90488
• Monoisotopic Mass: 467.13603189
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2c(Cl)cccc2)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1Cl)C)C(=O)N
• InChI: InChI=1S/C23H22ClN5O4/c1-28-11-14(22(25)31)21(32-3)20(28)23-27-16-10-13(8-9-17(16)29(23)2)26-19(30)12-33-18-7-5-4-6-15(18)24/h4-11H,12H2,1-3H3,(H2,25,31)(H,26,30)
• InChIKey: VEURNAKGPZJPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279005
• PubChem CID: 45490690

CALCULATED PROPERTIES

• Acid pKa: 12.25936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7485688
• LogD (pH = 7.4): 2.7826815
• Log P: 2.7831392
• Molar Refractivity: 135.6713 cm^3
• Polarizability: 48.539864 Å^3
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds