2-(pyrrolidin-3-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide

• ChemBase ID: 534970
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1(c(cc(cc1C)C)C)OCCNC(=O)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H26N2O2/c1-12-8-13(2)17(14(3)9-12)21-7-6-19-16(20)10-15-4-5-18-11-15/h8-9,15,18H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: BKAWKJHYRNZRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• Synonyms: N-[2-(mesityloxy)ethyl]-2-pyrrolidin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.978953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9374404
• LogD (pH = 7.4): -0.84502405
• Log P: 2.303266
• Molar Refractivity: 85.3671 cm^3
• Polarizability: 33.03782 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.27
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6