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

• ChemBase ID: 608790
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1cn(cc1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCn1cncc1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,22)8-7-14-3-5-15(6-4-14)16(21)19-10-12-20-11-9-18-13-20/h3-6,9,11,13,22H,7-8,10,12H2,1-2H3,(H,19,21)
• InChIKey: GUPRUWYVDYTARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.085798
• LogD (pH = 7.4): 1.5501347
• Log P: 1.6175209
• Molar Refractivity: 87.2025 cm^3
• Polarizability: 33.000107 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.34
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7