2-(2-chloro-4-fluorophenoxymethyl)-N-(3-hydroxybutyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 693871
• Molecular Formular: C15H16ClFN2O4
• Molecular Mass: 342.7499432
• Monoisotopic Mass: 342.0782629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1coc(n1)COc1ccc(cc1Cl)F)O
• InChI: InChI=1S/C15H16ClFN2O4/c1-9(20)4-5-18-15(21)12-7-23-14(19-12)8-22-13-3-2-10(17)6-11(13)16/h2-3,6-7,9,20H,4-5,8H2,1H3,(H,18,21)
• InChIKey: RMMZEYWNJRBPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5484514
• LogD (pH = 7.4): 1.5484457
• Log P: 1.5484515
• Molar Refractivity: 81.371 cm^3
• Polarizability: 31.023039 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.21
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7