2-[2-(butan-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 417378
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(NCc1ncccc1)COc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCc1ccccn1)C
• InChI: InChI=1S/C18H22N2O2/c1-3-14(2)16-9-4-5-10-17(16)22-13-18(21)20-12-15-8-6-7-11-19-15/h4-11,14H,3,12-13H2,1-2H3,(H,20,21)
• InChIKey: XGWULGLHZVEMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(butan-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: 2-(2-sec-butylphenoxy)-N-(pyridin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9701607
• LogD (pH = 7.4): 2.9879098
• Log P: 2.9881418
• Molar Refractivity: 86.05 cm^3
• Polarizability: 33.72074 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -2.44
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7