2-[4-(1-butyl-4-phenyl-1H-imidazol-5-yl)phenoxy]acetamide

• ChemBase ID: 786078
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c(c(n(c1)CCCC)c1ccc(OCC(=O)N)cc1)c1ccccc1
• Canonical SMILES: CCCCn1cnc(c1c1ccc(cc1)OCC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-2-3-13-24-15-23-20(16-7-5-4-6-8-16)21(24)17-9-11-18(12-10-17)26-14-19(22)25/h4-12,15H,2-3,13-14H2,1H3,(H2,22,25)
• InChIKey: GWBNLTAKOUBZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-butyl-4-phenyl-1H-imidazol-5-yl)phenoxy]acetamide
• IUPAC Traditional name: 2-[4-(3-butyl-5-phenylimidazol-4-yl)phenoxy]acetamide
• Synonyms: 2-[4-(1-butyl-4-phenyl-1H-imidazol-5-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2534242
• LogD (pH = 7.4): 3.5111191
• Log P: 3.5160224
• Molar Refractivity: 101.931 cm^3
• Polarizability: 41.954678 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.89
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 8