N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 551742
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(n(ccn1)C)C(CNC(=O)COc1ccc(C(=O)CC)cc1)O
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C17H21N3O4/c1-3-14(21)12-4-6-13(7-5-12)24-11-16(23)19-10-15(22)17-18-8-9-20(17)2/h4-9,15,22H,3,10-11H2,1-2H3,(H,19,23)
• InChIKey: QGHKVTCLHOFRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.954365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.041669287
• LogD (pH = 7.4): 0.3855544
• Log P: 0.39317456
• Molar Refractivity: 88.1831 cm^3
• Polarizability: 33.979362 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.08
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8