5-(2,6-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 577958
• Molecular Formular: C16H16F2N2O5
• Molecular Mass: 354.3054464
• Monoisotopic Mass: 354.10272806
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCC1OCCOC1
• InChI: InChI=1S/C16H16F2N2O5/c17-12-2-1-3-13(18)15(12)24-9-10-6-14(20-25-10)16(21)19-7-11-8-22-4-5-23-11/h1-3,6,11H,4-5,7-9H2,(H,19,21)
• InChIKey: ZDPSGRFYABPQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-(1,4-dioxan-2-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.148598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3644558
• LogD (pH = 7.4): 1.364449
• Log P: 1.3644558
• Molar Refractivity: 82.2774 cm^3
• Polarizability: 30.802208 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.13
• LOG S: -3.87
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6