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

• ChemBase ID: 223047
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N
• InChI: InChI=1S/C20H25N5O3/c1-6-28-17-13(18(21)26)10-24(4)16(17)19-23-14-9-12(22-20(27)11(2)3)7-8-15(14)25(19)5/h7-11H,6H2,1-5H3,(H2,21,26)(H,22,27)
• InChIKey: IXFWLQLTAQWGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278957
• PubChem CID: 45490657

CALCULATED PROPERTIES

• Acid pKa: 12.870098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.226851
• LogD (pH = 7.4): 2.2620525
• Log P: 2.262521
• Molar Refractivity: 118.8544 cm^3
• Polarizability: 41.892582 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