N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 424136
• Molecular Formular: C20H15F3N2O5
• Molecular Mass: 420.3387096
• Monoisotopic Mass: 420.09330625
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15F3N2O5/c21-20(22,23)13-2-1-3-14(7-13)27-10-15-8-16(25-30-15)19(26)24-9-12-4-5-17-18(6-12)29-11-28-17/h1-8H,9-11H2,(H,24,26)
• InChIKey: AFQHOSJHSUSJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.0
• LOG S: -5.6
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 3.510316
• LogD (pH = 7.4): 3.5103092
• Log P: 3.510316
• Molar Refractivity: 98.4096 cm^3
• Polarizability: 36.45169 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.155694
• H Acceptors: 5
• H Donor: 1