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

• ChemBase ID: 661578
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,22)8-6-13-4-3-5-14(10-13)16(21)19-9-7-15-11-18-12-20-15/h3-5,10-12,22H,6-9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: DXZMQRGBRSNFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094843
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.845983
• LogD (pH = 7.4): 1.5830553
• Log P: 1.6350816
• Molar Refractivity: 87.0066 cm^3
• Polarizability: 32.99964 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: 0.85
• LOG S: -2.12
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7