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

• ChemBase ID: 765524
• Molecular Formular: C15H12F2N4O3S
• Molecular Mass: 366.3425864
• Monoisotopic Mass: 366.0598177
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C15H12F2N4O3S/c16-10-2-1-3-11(17)13(10)23-6-9-4-12(21-24-9)14(22)19-5-8-7-25-15(18)20-8/h1-4,7H,5-6H2,(H2,18,20)(H,19,22)
• InChIKey: ZVKDFKVMMILYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8590937
• LogD (pH = 7.4): 1.8898097
• Log P: 1.8902266
• Molar Refractivity: 85.9617 cm^3
• Polarizability: 31.304083 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.37
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6