5-(5-benzamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 223029
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccccc2)c3)c(c(cn1C)C(=O)NC)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1)C)C(=O)NC
• InChI: InChI=1S/C24H25N5O3/c1-5-32-21-17(24(31)25-2)14-28(3)20(21)22-27-18-13-16(11-12-19(18)29(22)4)26-23(30)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3,(H,25,31)(H,26,30)
• InChIKey: ULVXXXZYOUFJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-benzamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-benzamido-1-methyl-1,3-benzodiazol-2-yl)-4-ethoxy-N,1-dimethylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278939
• PubChem CID: 45490645

CALCULATED PROPERTIES

• Acid pKa: 10.756347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0624945
• LogD (pH = 7.4): 3.0962143
• Log P: 3.0968494
• Molar Refractivity: 135.2202 cm^3
• Polarizability: 47.78149 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds