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

• ChemBase ID: 495023
• Molecular Formular: C15H12F2N4O3S
• Molecular Mass: 366.3425864
• Monoisotopic Mass: 366.0598177
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C15H12F2N4O3S/c16-9-2-1-3-11(13(9)17)23-6-12-21-10(5-24-12)14(22)19-4-8-7-25-15(18)20-8/h1-3,5,7H,4,6H2,(H2,18,20)(H,19,22)
• InChIKey: AOEZAGRBUAFODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.589605
• LogD (pH = 7.4): 1.6203218
• Log P: 1.6207379
• Molar Refractivity: 84.6786 cm^3
• Polarizability: 31.297897 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: 0.32
• LOG S: -3.45
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6