3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)propyl]propanamide

• ChemBase ID: 459447
• Molecular Formular: C21H20FN3O4
• Molecular Mass: 397.3996032
• Monoisotopic Mass: 397.14378436
• SMILES: n1c(oc(n1)CCC(=O)NC(c1ccc(cc1)F)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20FN3O4/c1-2-16(13-3-6-15(22)7-4-13)23-19(26)9-10-20-24-25-21(29-20)14-5-8-17-18(11-14)28-12-27-17/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,26)
• InChIKey: WHBSJLDOHMWBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)propyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)propyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7736225
• LogD (pH = 7.4): 2.7736225
• Log P: 2.7736228
• Molar Refractivity: 113.6768 cm^3
• Polarizability: 39.738678 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -4.96
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6