3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 452601
• Molecular Formular: C21H18F3N3O4
• Molecular Mass: 433.3805296
• Monoisotopic Mass: 433.12494073
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O4/c22-21(23,24)15-3-1-2-14(8-15)11-25-18(28)6-7-19-26-27-20(31-19)10-13-4-5-16-17(9-13)30-12-29-16/h1-5,8-9H,6-7,10-12H2,(H,25,28)
• InChIKey: KAXRXHWORRYIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.502306
• LogD (pH = 7.4): 2.5023055
• Log P: 2.502306
• Molar Refractivity: 104.5523 cm^3
• Polarizability: 38.642296 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -5.47
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7