1-[2-(1H-1,3-benzodiazol-2-ylmethyl)-4,5-dimethoxyphenyl]ethan-1-one

• ChemBase ID: 28194
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c1(nc2c([nH]1)cccc2)Cc1c(cc(c(c1)OC)OC)C(=O)C
• Canonical SMILES: COc1cc(Cc2nc3c([nH]2)cccc3)c(cc1OC)C(=O)C
• InChI: InChI=1S/C18H18N2O3/c1-11(21)13-10-17(23-3)16(22-2)8-12(13)9-18-19-14-6-4-5-7-15(14)20-18/h4-8,10H,9H2,1-3H3,(H,19,20)
• InChIKey: PPPZUEBHMWQMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-ylmethyl)-4,5-dimethoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-ylmethyl)-4,5-dimethoxyphenyl]ethanone
• Synonyms: 1-[2-(1H-Benzimidazol-2-ylmethyl)-4,5-dimethoxyphenyl]ethanone

Database IDs

• MDL Number: MFCD09971995
• PubChem SID: 160991501
• PubChem CID: 12288978

CALCULATED PROPERTIES

• Acid pKa: 12.20808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9815205
• LogD (pH = 7.4): 2.447506
• Log P: 2.4592135
• Molar Refractivity: 87.4603 cm^3
• Polarizability: 34.77124 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false