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

• ChemBase ID: 234534
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H17N3O2/c1-18-8-4-7-14-13(17)9-12-15-10-5-2-3-6-11(10)16-12/h2-3,5-6H,4,7-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: GTKXEINZTMFYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-(3-methoxypropyl)acetamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-(3-methoxypropyl)acetamide

Database IDs

• MDL Number: MFCD06335840
• PubChem SID: 164290444
• PubChem CID: 2117670

CALCULATED PROPERTIES

• Acid pKa: 10.625393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53832066
• LogD (pH = 7.4): 0.70170236
• Log P: 0.70451486
• Molar Refractivity: 68.3811 cm^3
• Polarizability: 27.58993 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%