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

• ChemBase ID: 570403
• Molecular Formular: C18H20ClFN2O4
• Molecular Mass: 382.8138032
• Monoisotopic Mass: 382.10956303
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H20ClFN2O4/c19-13-8-12(20)4-5-15(13)25-10-16-22-14(9-26-16)17(23)21-11-18(24)6-2-1-3-7-18/h4-5,8-9,24H,1-3,6-7,10-11H2,(H,21,23)
• InChIKey: JRXPENXDPKXRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.794956
• LogD (pH = 7.4): 2.7949495
• Log P: 2.794956
• Molar Refractivity: 92.9906 cm^3
• Polarizability: 35.774654 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: 3.6
• LOG S: -5.39
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6