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

• ChemBase ID: 222802
• 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)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1)C)C(=O)N
• InChI: InChI=1S/C24H25N5O3/c1-4-12-32-21-17(22(25)30)14-28(2)20(21)23-27-18-13-16(10-11-19(18)29(23)3)26-24(31)15-8-6-5-7-9-15/h5-11,13-14H,4,12H2,1-3H3,(H2,25,30)(H,26,31)
• InChIKey: IDFMMQNTFLIVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-benzamido-1-methyl-1H-1,3-benzodiazol-2-yl)-1-methyl-4-propoxy-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-benzamido-1-methyl-1,3-benzodiazol-2-yl)-1-methyl-4-propoxypyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278712
• PubChem CID: 45490484

CALCULATED PROPERTIES

• Acid pKa: 10.754864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3613398
• LogD (pH = 7.4): 3.3950622
• Log P: 3.3956957
• Molar Refractivity: 134.8475 cm^3
• Polarizability: 47.781597 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds