2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

• ChemBase ID: 660096
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1(c(ncc1)C)CCC(NC(=O)CO)c1ccccc1
• Canonical SMILES: OCC(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C15H19N3O2/c1-12-16-8-10-18(12)9-7-14(17-15(20)11-19)13-5-3-2-4-6-13/h2-6,8,10,14,19H,7,9,11H2,1H3,(H,17,20)
• InChIKey: CASIICXBZQPFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC Traditional name: 2-hydroxy-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
• Synonyms: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.311734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7625282
• LogD (pH = 7.4): 0.0054187374
• Log P: 0.25033125
• Molar Refractivity: 76.5942 cm^3
• Polarizability: 29.534513 Å^3
• Polar Surface Area: 67.15 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: 0.71
• LOG S: -1.8
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6