3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-imidazol-2-yl)ethyl]benzamide

• ChemBase ID: 465775
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(NC(c1ncc[nH]1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C17H23N3O2/c1-12(15-18-9-10-19-15)20-16(21)14-6-4-5-13(11-14)7-8-17(2,3)22/h4-6,9-12,22H,7-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: XFLRAXBWHGRMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-imidazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-imidazol-2-yl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-imidazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.537686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3630854
• LogD (pH = 7.4): 1.9371284
• Log P: 1.9585278
• Molar Refractivity: 86.6503 cm^3
• Polarizability: 32.998688 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: 1.12
• LOG S: -2.35
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6