2-(3-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide

• ChemBase ID: 773430
• Molecular Formular: C16H14ClN3O2S
• Molecular Mass: 347.81926
• Monoisotopic Mass: 347.04952538
• SMILES: n1(c(ncc1)c1cc(OCC(=O)N)ccc1)Cc1sc(cc1)Cl
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nccn1Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H14ClN3O2S/c17-14-5-4-13(23-14)9-20-7-6-19-16(20)11-2-1-3-12(8-11)22-10-15(18)21/h1-8H,9-10H2,(H2,18,21)
• InChIKey: CHICHPWQWXKZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl}phenoxy)acetamide
• Synonyms: 2-(3-{1-[(5-chloro-2-thienyl)methyl]-1H-imidazol-2-yl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3847685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4752142
• LogD (pH = 7.4): 3.0063121
• Log P: 3.0239866
• Molar Refractivity: 98.8483 cm^3
• Polarizability: 34.92999 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.78
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6