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

• ChemBase ID: 424521
• Molecular Formular: C22H24FN3O4
• Molecular Mass: 413.4420632
• Monoisotopic Mass: 413.17508448
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCc1cc(F)ccc1C)OC
• InChI: InChI=1S/C22H24FN3O4/c1-14-4-5-17(23)10-16(14)13-24-20(27)8-9-21-25-26-22(30-21)12-15-11-18(28-2)6-7-19(15)29-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,27)
• InChIKey: ZFJFJCGWUIZFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3420048
• LogD (pH = 7.4): 2.3420048
• Log P: 2.342005
• Molar Refractivity: 110.9957 cm^3
• Polarizability: 41.47556 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -5.12
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7