5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 776760
• Molecular Formular: C17H14ClFN2O3S
• Molecular Mass: 380.8210632
• Monoisotopic Mass: 380.03976922
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cscc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C17H14ClFN2O3S/c1-21(8-11-4-5-25-10-11)17(22)15-7-13(24-20-15)9-23-16-3-2-12(19)6-14(16)18/h2-7,10H,8-9H2,1H3
• InChIKey: IBEZTNNEFKCUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7600987
• LogD (pH = 7.4): 3.7600987
• Log P: 3.7600987
• Molar Refractivity: 93.6927 cm^3
• Polarizability: 34.926517 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -4.95
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6