2-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)acetamide

• ChemBase ID: 229976
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3O2/c1-17-7-6-13-12(16)8-11-14-9-4-2-3-5-10(9)15-11/h2-5H,6-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: JZCSISFRRBERBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)acetamide
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-N-(2-methoxy-ethyl)-acetamide

Database IDs

• MDL Number: MFCD03480260
• PubChem SID: 164285886
• PubChem CID: 2357242

CALCULATED PROPERTIES

• Acid pKa: 10.625391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.478361
• LogD (pH = 7.4): 0.64174265
• Log P: 0.6445551
• Molar Refractivity: 63.5157 cm^3
• Polarizability: 25.747519 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%