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

• ChemBase ID: 222860
• Molecular Formular: C24H24ClN5O4
• Molecular Mass: 481.93146
• Monoisotopic Mass: 481.15168195
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)COc2c(Cl)cccc2)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C24H24ClN5O4/c1-26-24(32)15-12-29(2)21(22(15)33-4)23-28-17-11-14(9-10-18(17)30(23)3)27-20(31)13-34-19-8-6-5-7-16(19)25/h5-12H,13H2,1-4H3,(H,26,32)(H,27,31)
• InChIKey: FCXDIYXOPIAACF-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-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-{5-[2-(2-chlorophenoxy)acetamido]-1-methyl-1,3-benzodiazol-2-yl}-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278770
• PubChem CID: 45490527

CALCULATED PROPERTIES

• Acid pKa: 12.309062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9722607
• LogD (pH = 7.4): 3.0063562
• Log P: 3.0068154
• Molar Refractivity: 140.568 cm^3
• Polarizability: 50.37759 Å^3
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds