N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase ID: 660955
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)COc1c(C)ccc(c1C)C)(CO)C
• InChI: InChI=1S/C15H23NO4/c1-10-5-6-11(2)14(12(10)3)20-7-13(19)16-15(4,8-17)9-18/h5-6,17-18H,7-9H2,1-4H3,(H,16,19)
• InChIKey: FHUVZQLRYYQXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-(2,3,6-trimethylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.836934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2106951
• LogD (pH = 7.4): 1.2106938
• Log P: 1.2106951
• Molar Refractivity: 77.3413 cm^3
• Polarizability: 29.814949 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.45
• LOG S: -3.35
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6