methyl N-(5-benzoyl-1-methyl-1H-1,3-benzodiazol-2-yl)carbamate

• ChemBase ID: 173889
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1ccc(cc1)C(=O)c1cc2c(cc1)n(c(n2)NC(=O)OC)C
• Canonical SMILES: COC(=O)Nc1nc2c(n1C)ccc(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H15N3O3/c1-20-14-9-8-12(15(21)11-6-4-3-5-7-11)10-13(14)18-16(20)19-17(22)23-2/h3-10H,1-2H3,(H,18,19,22)
• InChIKey: KXXOKPYARUONDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(5-benzoyl-1-methyl-1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: methyl N-(5-benzoyl-1-methyl-1,3-benzodiazol-2-yl)carbamate
• Synonyms: (5-Benzoyl-1-methyl-1H-benzimidazol-2-yl)carbamic Acid Methyl Ester; 1-Methyl Mebendazole

Database IDs

• CAS Number: 132119-11-0
• PubChem SID: 164229799
• PubChem CID: 71750426

CALCULATED PROPERTIES

• Acid pKa: 11.089661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4812446
• LogD (pH = 7.4): 3.483668
• Log P: 3.4837847
• Molar Refractivity: 86.4006 cm^3
• Polarizability: 33.63194 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M320150

Mebendazole (M200500) related compound as anthelmintic agent.

REFERENCES

• Dhaneshwar, S.R., et al.: Indian Drugs, 28, 21 (1990)