2-(2-chlorophenoxy)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 549960
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: c1(n(ccn1)CC)CNC(=O)COc1c(Cl)cccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)COc1ccccc1Cl
• InChI: InChI=1S/C14H16ClN3O2/c1-2-18-8-7-16-13(18)9-17-14(19)10-20-12-6-4-3-5-11(12)15/h3-8H,2,9-10H2,1H3,(H,17,19)
• InChIKey: ATCGNSJCBPYTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-chlorophenoxy)-N-[(1-ethylimidazol-2-yl)methyl]acetamide
• Synonyms: 2-(2-chlorophenoxy)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.922014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0364444
• LogD (pH = 7.4): 1.5570923
• Log P: 1.5739895
• Molar Refractivity: 76.6692 cm^3
• Polarizability: 29.665434 Å^3
• Polar Surface Area: 56.15 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: 1.7
• LOG S: -3.14
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5