2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

• ChemBase ID: 542621
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)Cc1nc[nH]c1
• Canonical SMILES: O=C(Nc1ccccc1OCCCc1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H21N3O2/c24-20(13-17-14-21-15-22-17)23-18-10-4-5-11-19(18)25-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14-15H,6,9,12-13H2,(H,21,22)(H,23,24)
• InChIKey: SFHSNZSAJHVVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• IUPAC Traditional name: 2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• Synonyms: 2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.208409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.895936
• LogD (pH = 7.4): 3.57592
• Log P: 3.612708
• Molar Refractivity: 98.6575 cm^3
• Polarizability: 37.3355 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.77
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8