5-(5-acetamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222910
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)N
• InChI: InChI=1S/C17H19N5O3/c1-9(23)19-10-5-6-13-12(7-10)20-17(22(13)3)14-15(25-4)11(16(18)24)8-21(14)2/h5-8H,1-4H3,(H2,18,24)(H,19,23)
• InChIKey: UXGQLDSLPCOQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278820
• PubChem CID: 45490562

CALCULATED PROPERTIES

• Acid pKa: 12.920358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6260354
• LogD (pH = 7.4): 0.6617159
• Log P: 0.66219103
• Molar Refractivity: 104.9044 cm^3
• Polarizability: 36.37185 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds