2-(1H-1,3-benzodiazol-2-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)acetamide

• ChemBase ID: 234532
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O3/c21-17(8-16-19-12-3-1-2-4-13(12)20-16)18-9-11-5-6-14-15(7-11)23-10-22-14/h1-7H,8-10H2,(H,18,21)(H,19,20)
• InChIKey: ZJSXJAZFCPPJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-(2H-1,3-benzodioxol-5-ylmethyl)acetamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD05263566
• PubChem SID: 164290442
• PubChem CID: 2119239

CALCULATED PROPERTIES

• Acid pKa: 10.625372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8730444
• LogD (pH = 7.4): 2.0364246
• Log P: 2.0392373
• Molar Refractivity: 82.8517 cm^3
• Polarizability: 33.4268 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%