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

• ChemBase ID: 554413
• Molecular Formular: C19H15ClF2N2O3
• Molecular Mass: 392.7838064
• Monoisotopic Mass: 392.07392647
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H15ClF2N2O3/c20-15-4-2-1-3-12(15)7-8-23-19(25)17-10-14(27-24-17)11-26-18-6-5-13(21)9-16(18)22/h1-6,9-10H,7-8,11H2,(H,23,25)
• InChIKey: OVTPQULCACYMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1873436
• LogD (pH = 7.4): 4.1873374
• Log P: 4.1873436
• Molar Refractivity: 96.6616 cm^3
• Polarizability: 35.917248 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -6.5
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7