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

• ChemBase ID: 223156
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccccc2)c3)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1)C)C(=O)N
• InChI: InChI=1S/C23H23N5O3/c1-4-31-20-16(21(24)29)13-27(2)19(20)22-26-17-12-15(10-11-18(17)28(22)3)25-23(30)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H2,24,29)(H,25,30)
• InChIKey: VYISXYJDZBQIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279066
• PubChem CID: 45490739

CALCULATED PROPERTIES

• Acid pKa: 10.754866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8388026
• LogD (pH = 7.4): 2.8725395
• Log P: 2.8731735
• Molar Refractivity: 130.3235 cm^3
• Polarizability: 45.938835 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