N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 666964
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1cn(cc1)CC(NC(=O)COc1ccc(C(=O)CC)cc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C18H23N3O3/c1-3-15(11-21-10-9-19-13-21)20-18(23)12-24-16-7-5-14(6-8-16)17(22)4-2/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,20,23)
• InChIKey: KIMAFYMZFFEZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.734106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2830342
• LogD (pH = 7.4): 1.7474028
• Log P: 1.814499
• Molar Refractivity: 91.2377 cm^3
• Polarizability: 35.25292 Å^3
• Polar Surface Area: 73.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.39
• Polar Surface Area: 73.22 Å^2