N-(adamantan-2-yl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 849226
• Molecular Formular: C21H22F2N2O3
• Molecular Mass: 388.4077864
• Monoisotopic Mass: 388.15984901
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H22F2N2O3/c22-16-2-1-3-17(23)20(16)27-10-15-9-18(25-28-15)21(26)24-19-13-5-11-4-12(7-13)8-14(19)6-11/h1-3,9,11-14,19H,4-8,10H2,(H,24,26)
• InChIKey: NBGRCFJVKIIZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.29531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7459671
• LogD (pH = 7.4): 3.7459624
• Log P: 3.7459674
• Molar Refractivity: 97.9394 cm^3
• Polarizability: 36.959362 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -6.01
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5