5-(2,6-difluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 393436
• Molecular Formular: C16H13F2N3O3S
• Molecular Mass: 365.3545264
• Monoisotopic Mass: 365.06456873
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCc1cscn1
• InChI: InChI=1S/C16H13F2N3O3S/c17-12-2-1-3-13(18)15(12)23-7-11-6-14(21-24-11)16(22)19-5-4-10-8-25-9-20-10/h1-3,6,8-9H,4-5,7H2,(H,19,22)
• InChIKey: PGQXKSVMTLVBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2716262
• LogD (pH = 7.4): 2.2719052
• Log P: 2.2719152
• Molar Refractivity: 86.4874 cm^3
• Polarizability: 31.945463 Å^3
• Polar Surface Area: 77.25 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: 1.85
• LOG S: -5.21
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7