3-(3-hydroxy-3-methylbutyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}benzamide

• ChemBase ID: 666068
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1(c(ncc1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1nccn1C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)22-11-10-20-17(22)13-21-18(23)16-7-5-6-15(12-16)8-9-19(3,4)24/h5-7,10-12,14,24H,8-9,13H2,1-4H3,(H,21,23)
• InChIKey: WBAKMUVUWMOHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(1-isopropylimidazol-2-yl)methyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8638561
• LogD (pH = 7.4): 2.3709197
• Log P: 2.3868225
• Molar Refractivity: 96.2205 cm^3
• Polarizability: 36.599224 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: 1.89
• LOG S: -3.22
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7