2-(2,4-difluorophenoxy)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase ID: 357430
• Molecular Formular: C17H14F2N4O2S
• Molecular Mass: 376.3804664
• Monoisotopic Mass: 376.08055315
• SMILES: c1(nc(cs1)CCNC(=O)COc1c(cc(cc1)F)F)c1ncccn1
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H14F2N4O2S/c18-11-2-3-14(13(19)8-11)25-9-15(24)20-7-4-12-10-26-17(23-12)16-21-5-1-6-22-16/h1-3,5-6,8,10H,4,7,9H2,(H,20,24)
• InChIKey: PELMNJWPQOTYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• Synonyms: 2-(2,4-difluorophenoxy)-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.518069
• LogD (pH = 7.4): 2.5180683
• Log P: 2.518069
• Molar Refractivity: 111.7965 cm^3
• Polarizability: 34.31027 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.82
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7