4-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-2-yl)ethyl]benzamide

• ChemBase ID: 381674
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c([nH]cc1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1ncc[nH]1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,22)9-7-13-3-5-14(6-4-13)16(21)20-10-8-15-18-11-12-19-15/h3-6,11-12,22H,7-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: WXZVZCAAGMTAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94317
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.83663815
• LogD (pH = 7.4): 1.5765101
• Log P: 1.6267762
• Molar Refractivity: 86.8558 cm^3
• Polarizability: 33.00006 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.94
• LOG S: -2.2
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7