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

• ChemBase ID: 222924
• Molecular Formular: C24H25N5O4
• Molecular Mass: 447.4864
• Monoisotopic Mass: 447.19065431
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2c(OC)cccc2)c3)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1OC)C)C(=O)N
• InChI: InChI=1S/C24H25N5O4/c1-5-33-21-16(22(25)30)13-28(2)20(21)23-27-17-12-14(10-11-18(17)29(23)3)26-24(31)15-8-6-7-9-19(15)32-4/h6-13H,5H2,1-4H3,(H2,25,30)(H,26,31)
• InChIKey: HSPHXTNEGIQZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278834
• PubChem CID: 45490573

CALCULATED PROPERTIES

• Acid pKa: 10.339396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6813176
• LogD (pH = 7.4): 2.7145753
• Log P: 2.715502
• Molar Refractivity: 136.7867 cm^3
• Polarizability: 48.457798 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