2-{4-chloro-2-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase ID: 549643
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: c1(c2c(OCC(=O)N)ccc(c2)Cl)n(ccn1)Cc1ccncc1
• Canonical SMILES: NC(=O)COc1ccc(cc1c1nccn1Cc1ccncc1)Cl
• InChI: InChI=1S/C17H15ClN4O2/c18-13-1-2-15(24-11-16(19)23)14(9-13)17-21-7-8-22(17)10-12-3-5-20-6-4-12/h1-9H,10-11H2,(H2,19,23)
• InChIKey: AIPJGBIPMQKECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-2-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-chloro-2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]phenoxy}acetamide
• Synonyms: 2-{4-chloro-2-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0883589
• LogD (pH = 7.4): 1.7128762
• Log P: 1.7274369
• Molar Refractivity: 100.6416 cm^3
• Polarizability: 35.30569 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -1.28
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6