N-(1H-1,3-benzodiazol-2-ylmethyl)-3-methylbenzamide

• ChemBase ID: 256542
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H15N3O/c1-11-5-4-6-12(9-11)16(20)17-10-15-18-13-7-2-3-8-14(13)19-15/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: IMQOCRZDZRGBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-methylbenzamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-methylbenzamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD04458967
• PubChem SID: 164312452
• PubChem CID: 1653747

CALCULATED PROPERTIES

• Acid pKa: 11.474961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5190496
• LogD (pH = 7.4): 2.642992
• Log P: 2.6448812
• Molar Refractivity: 77.9244 cm^3
• Polarizability: 30.696945 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%