N-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase ID: 629533
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(n(c2ccc(NC(=O)C)cc2)ccn1)C1CC(OCC1)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-13(22)20-15-4-6-16(7-5-15)21-10-9-19-17(21)14-8-11-23-18(2,3)12-14/h4-7,9-10,14H,8,11-12H2,1-3H3,(H,20,22)
• InChIKey: IKBYJTHAHADEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]phenyl}acetamide
• Synonyms: N-{4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.87363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3691283
• LogD (pH = 7.4): 2.148173
• Log P: 2.215343
• Molar Refractivity: 101.1178 cm^3
• Polarizability: 35.06615 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.44
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3