2-(2-chloro-4-fluorophenoxymethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 714974
• Molecular Formular: C15H12ClFN4O4
• Molecular Mass: 366.7315832
• Monoisotopic Mass: 366.05311078
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C15H12ClFN4O4/c1-8-20-21-13(25-8)5-18-15(22)11-6-24-14(19-11)7-23-12-3-2-9(17)4-10(12)16/h2-4,6H,5,7H2,1H3,(H,18,22)
• InChIKey: UPVKGMMKIMKSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66416264
• LogD (pH = 7.4): 0.664149
• Log P: 0.6641628
• Molar Refractivity: 85.1004 cm^3
• Polarizability: 31.4841 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.68
• LOG S: -4.29
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6