N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide

• ChemBase ID: 563822
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: C(=O)(N(CCOc1c(ccc(c1)C)C)C)COc1c(O)cccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)COc1ccccc1O)C)C
• InChI: InChI=1S/C19H23NO4/c1-14-8-9-15(2)18(12-14)23-11-10-20(3)19(22)13-24-17-7-5-4-6-16(17)21/h4-9,12,21H,10-11,13H2,1-3H3
• InChIKey: AYPMCQUDRRPSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
• Synonyms: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -4.91
• Polar Surface Area: 59.0 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.925739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3012784
• LogD (pH = 7.4): 3.3000104
• Log P: 3.3012943
• Molar Refractivity: 92.8369 cm^3
• Polarizability: 35.827995 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7