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

• ChemBase ID: 222771
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-5-8-27-17-13(18(20)26)10-23(3)16(17)19-22-14-9-12(21-11(2)25)6-7-15(14)24(19)4/h6-7,9-10H,5,8H2,1-4H3,(H2,20,26)(H,21,25)
• InChIKey: WKPAABJFLNBKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278681
• PubChem CID: 45490462

CALCULATED PROPERTIES

• Acid pKa: 12.917916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5055647
• LogD (pH = 7.4): 1.541049
• Log P: 1.5415213
• Molar Refractivity: 114.177 cm^3
• Polarizability: 40.051785 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds