2-[2-(butan-2-yl)phenoxy]-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase ID: 395570
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(n(cnc1)CCOC)CNC(=O)COc1c(C(CC)C)cccc1
• Canonical SMILES: COCCn1cncc1CNC(=O)COc1ccccc1C(CC)C
• InChI: InChI=1S/C19H27N3O3/c1-4-15(2)17-7-5-6-8-18(17)25-13-19(23)21-12-16-11-20-14-22(16)9-10-24-3/h5-8,11,14-15H,4,9-10,12-13H2,1-3H3,(H,21,23)
• InChIKey: SWNZUXMRNQXWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(butan-2-yl)phenoxy]-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: 2-(2-sec-butylphenoxy)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.506261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6305567
• LogD (pH = 7.4): 2.0711164
• Log P: 2.1025739
• Molar Refractivity: 97.5016 cm^3
• Polarizability: 37.571564 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.33
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 10