5-(2,6-difluorophenoxymethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 403716
• Molecular Formular: C19H16F2N2O3S
• Molecular Mass: 390.4037464
• Monoisotopic Mass: 390.08496982
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N2O3S/c1-27-14-5-2-4-12(8-14)10-22-19(24)17-9-13(26-23-17)11-25-18-15(20)6-3-7-16(18)21/h2-9H,10-11H2,1H3,(H,22,24)
• InChIKey: ZVGMVIUVEBTMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[3-(methylthio)benzyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -6.17
• Polar Surface Area: 64.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.145509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.922855
• LogD (pH = 7.4): 3.922848
• Log P: 3.922855
• Molar Refractivity: 99.8607 cm^3
• Polarizability: 37.017284 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7