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

• ChemBase ID: 857592
• Molecular Formular: C20H18ClFN2O3
• Molecular Mass: 388.8199232
• Monoisotopic Mass: 388.09899835
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1c(C)cccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C20H18ClFN2O3/c1-13-5-3-4-6-14(13)10-24(2)20(25)17-11-27-19(23-17)12-26-18-8-7-15(22)9-16(18)21/h3-9,11H,10,12H2,1-2H3
• InChIKey: UTXCWRIETIFANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.345 cm^3
• Polarizability: 37.92329 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2235894
• LogD (pH = 7.4): 4.2235894
• Log P: 4.2235894

供应商提供(Chembridge)

• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.83