N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-oxopentanamide

• ChemBase ID: 695012
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(C(=O)CCC)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCCC(=O)C(=O)N(CCOc1ccccc1CC)C
• InChI: InChI=1S/C16H23NO3/c1-4-8-14(18)16(19)17(3)11-12-20-15-10-7-6-9-13(15)5-2/h6-7,9-10H,4-5,8,11-12H2,1-3H3
• InChIKey: GQHZCDQPHZFGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-oxopentanamide
• IUPAC Traditional name: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-oxopentanamide
• Synonyms: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.991426
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4534276
• LogD (pH = 7.4): 3.4534276
• Log P: 3.4534276
• Molar Refractivity: 79.0276 cm^3
• Polarizability: 30.624022 Å^3
• Polar Surface Area: 46.61 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: 3.38
• LOG S: -4.11
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8