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

• ChemBase ID: 621843
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: n1c(oc(n1)CCC(=O)NC(c1c2c(ccc1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21N3O4/c1-15(18-8-4-6-16-5-2-3-7-19(16)18)25-22(28)11-12-23-26-27-24(31-23)17-9-10-20-21(13-17)30-14-29-20/h2-10,13,15H,11-12,14H2,1H3,(H,25,28)
• InChIKey: PUWTYUQEIIYDHP-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-(naphthalen-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(naphthalen-1-yl)ethyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(1-naphthyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.097875
• LogD (pH = 7.4): 3.097875
• Log P: 3.097875
• Molar Refractivity: 125.3866 cm^3
• Polarizability: 45.685837 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -5.68
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6