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

• ChemBase ID: 223107
• 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)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccco1)C)C(=O)N
• InChI: InChI=1S/C22H23N5O4/c1-4-9-31-19-14(20(23)28)12-26(2)18(19)21-25-15-11-13(7-8-16(15)27(21)3)24-22(29)17-6-5-10-30-17/h5-8,10-12H,4,9H2,1-3H3,(H2,23,28)(H,24,29)
• InChIKey: TVXBGSPKTBUSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279017
• PubChem CID: 45490698

CALCULATED PROPERTIES

• Acid pKa: 9.24709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4230115
• LogD (pH = 7.4): 2.4496198
• Log P: 2.4559424
• Molar Refractivity: 127.2384 cm^3
• Polarizability: 44.659798 Å^3
• Polar Surface Area: 117.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds