2-(2,3-difluorophenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 601907
• Molecular Formular: C18H20F2N2O4
• Molecular Mass: 366.3592064
• Monoisotopic Mass: 366.13911357
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H20F2N2O4/c19-12-5-4-6-14(16(12)20)25-10-15-22-13(9-26-15)17(23)21-11-18(24)7-2-1-3-8-18/h4-6,9,24H,1-3,7-8,10-11H2,(H,21,23)
• InChIKey: OQKGOBNRWADYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.178467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3336132
• LogD (pH = 7.4): 2.333607
• Log P: 2.3336134
• Molar Refractivity: 88.4022 cm^3
• Polarizability: 33.5871 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -4.99
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6