4-ethoxy-5-[5-(furan-2-amido)-1-methyl-1H-1,3-benzodiazol-2-yl]-N,1-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 223139
• Molecular Formular: C22H23N5O4
• Molecular Mass: 421.44912
• Monoisotopic Mass: 421.17500424
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2occc2)c3)c(c(cn1C)C(=O)NC)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccco1)C)C(=O)NC
• InChI: InChI=1S/C22H23N5O4/c1-5-30-19-14(21(28)23-2)12-26(3)18(19)20-25-15-11-13(8-9-16(15)27(20)4)24-22(29)17-7-6-10-31-17/h6-12H,5H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: GWBFXXMXMZCCGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279049
• PubChem CID: 45490722

CALCULATED PROPERTIES

• Acid pKa: 9.247137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1241663
• LogD (pH = 7.4): 2.150772
• Log P: 2.1570961
• Molar Refractivity: 127.6111 cm^3
• Polarizability: 44.659695 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds