3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase ID: 574363
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c([nH]cc1)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ncc[nH]1
• InChI: InChI=1S/C16H21N3O2/c1-16(2,21)7-6-12-4-3-5-13(10-12)15(20)19-11-14-17-8-9-18-14/h3-5,8-10,21H,6-7,11H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: AXTOTUJYZXWVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(1H-imidazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.610482
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7564684
• LogD (pH = 7.4): 1.3647405
• Log P: 1.3897635
• Molar Refractivity: 82.1564 cm^3
• Polarizability: 31.159073 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.77
• LOG S: -1.95
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6