2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase ID: 505854
• Molecular Formular: C16H17ClFN3O4
• Molecular Mass: 369.7752832
• Monoisotopic Mass: 369.08916194
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H17ClFN3O4/c1-9(2)20-15(22)7-19-16(23)13-6-11(25-21-13)8-24-14-4-3-10(18)5-12(14)17/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: LSEQBLUDPXFREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-isopropylacetamide
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(isopropylamino)-2-oxoethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.126061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6996071
• LogD (pH = 7.4): 1.6996
• Log P: 1.6996073
• Molar Refractivity: 89.0485 cm^3
• Polarizability: 33.476448 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.4
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7