2-[2-(butan-2-yl)phenoxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 729548
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(n(ccn1)CC)CN(C(=O)COc1c(C(CC)C)cccc1)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N(Cc1nccn1CC)C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-15(3)16-9-7-8-10-17(16)24-14-19(23)21(4)13-18-20-11-12-22(18)6-2/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: XPXSSSCWJSMZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(butan-2-yl)phenoxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: 2-(2-sec-butylphenoxy)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.546837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3487875
• LogD (pH = 7.4): 2.8665326
• Log P: 2.8831987
• Molar Refractivity: 95.5529 cm^3
• Polarizability: 36.875237 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.07
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8