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

• ChemBase ID: 222788
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)N
• InChI: InChI=1S/C18H21N5O3/c1-5-26-16-12(17(19)25)9-22(3)15(16)18-21-13-8-11(20-10(2)24)6-7-14(13)23(18)4/h6-9H,5H2,1-4H3,(H2,19,25)(H,20,24)
• InChIKey: VSSUKWKUEKJICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278698
• PubChem CID: 45490474

CALCULATED PROPERTIES

• Acid pKa: 12.918014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9830269
• LogD (pH = 7.4): 1.0185264
• Log P: 1.018999
• Molar Refractivity: 109.653 cm^3
• Polarizability: 38.2115 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds