N-(2-methyl-1H-1,3-benzodiazol-6-yl)azetidine-3-carboxamide

• ChemBase ID: 62317
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1c([nH]c2c1ccc(NC(=O)C1CNC1)c2)C
• Canonical SMILES: O=C(C1CNC1)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C12H14N4O/c1-7-14-10-3-2-9(4-11(10)15-7)16-12(17)8-5-13-6-8/h2-4,8,13H,5-6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: GBQRQXONSZHMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1H-1,3-benzodiazol-6-yl)azetidine-3-carboxamide
• IUPAC Traditional name: N-(2-methyl-3H-1,3-benzodiazol-5-yl)azetidine-3-carboxamide
• Synonyms: Azetidine-3-carboxylic acid (2-methyl-3H-benzoimidazol-5-yl)-amide

Database IDs

• MDL Number: MFCD21605909
• PubChem SID: 162028056
• PubChem CID: 65961379

CALCULATED PROPERTIES

• Acid pKa: 12.459075
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.8284905
• LogD (pH = 7.4): -1.8662348
• Log P: 0.14653458
• Molar Refractivity: 65.1938 cm^3
• Polarizability: 25.765554 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false