N-[(1r,4r)-4-hydroxycyclohexyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 702722
• Molecular Formular: C18H19F3N2O4
• Molecular Mass: 384.3496696
• Monoisotopic Mass: 384.12969176
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c19-18(20,21)11-2-1-3-14(8-11)26-10-16-23-15(9-27-16)17(25)22-12-4-6-13(24)7-5-12/h1-3,8-9,12-13,24H,4-7,10H2,(H,22,25)/t12-,13-
• InChIKey: VSYJKBDQDNDIIM-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-hydroxycyclohexyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1r,4r)-4-hydroxycyclohexyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3056726
• LogD (pH = 7.4): 2.305668
• Log P: 2.3056726
• Molar Refractivity: 89.4307 cm^3
• Polarizability: 33.489418 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: 2.39
• LOG S: -5.02
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5