N-{4-[1-(1,3-thiazol-2-ylmethyl)-1H-imidazol-2-yl]phenyl}acetamide

• ChemBase ID: 509996
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)Cc1nccs1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1Cc1nccs1
• InChI: InChI=1S/C15H14N4OS/c1-11(20)18-13-4-2-12(3-5-13)15-17-6-8-19(15)10-14-16-7-9-21-14/h2-9H,10H2,1H3,(H,18,20)
• InChIKey: OPCWYVSHJFIQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[1-(1,3-thiazol-2-ylmethyl)-1H-imidazol-2-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[1-(1,3-thiazol-2-ylmethyl)imidazol-2-yl]phenyl}acetamide
• Synonyms: N-{4-[1-(1,3-thiazol-2-ylmethyl)-1H-imidazol-2-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.0221 cm^3
• Polarizability: 31.414257 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.0036745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2166554
• LogD (pH = 7.4): 1.7773011
• Log P: 1.7973648

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -2.93