3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-fluorophenyl)propyl]propanamide

• ChemBase ID: 435151
• Molecular Formular: C23H26FN3O4
• Molecular Mass: 427.4686432
• Monoisotopic Mass: 427.19073455
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H26FN3O4/c1-4-19(15-5-7-17(24)8-6-15)25-21(28)11-12-22-26-27-23(31-22)14-16-13-18(29-2)9-10-20(16)30-3/h5-10,13,19H,4,11-12,14H2,1-3H3,(H,25,28)
• InChIKey: FGHBZUJNMIWNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-fluorophenyl)propyl]propanamide
• IUPAC Traditional name: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-fluorophenyl)propyl]propanamide
• Synonyms: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.992827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.767681
• LogD (pH = 7.4): 2.767681
• Log P: 2.767681
• Molar Refractivity: 114.8973 cm^3
• Polarizability: 43.38139 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.95
• LOG S: -5.51
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7