2-{3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase ID: 593105
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(n(C2Cc3c(CC2)cccc3)ccn1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nccn1C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O2/c22-20(25)14-26-19-7-3-6-17(13-19)21-23-10-11-24(21)18-9-8-15-4-1-2-5-16(15)12-18/h1-7,10-11,13,18H,8-9,12,14H2,(H2,22,25)
• InChIKey: GUARPILSCNIMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-2-yl]phenoxy}acetamide
• Synonyms: 2-{3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6181068
• LogD (pH = 7.4): 3.1557572
• Log P: 3.1739502
• Molar Refractivity: 110.3295 cm^3
• Polarizability: 38.973766 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.39
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5