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

• ChemBase ID: 578716
• Molecular Formular: C20H18ClN3O4
• Molecular Mass: 399.82762
• Monoisotopic Mass: 399.09858375
• SMILES: n1c(oc(n1)CCC(=O)NC(c1ccc(cc1)Cl)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18ClN3O4/c1-12(13-2-5-15(21)6-3-13)22-18(25)8-9-19-23-24-20(28-19)14-4-7-16-17(10-14)27-11-26-16/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)
• InChIKey: PDOMSBLTMXVUPB-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-chlorophenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7124429
• LogD (pH = 7.4): 2.7124429
• Log P: 2.712443
• Molar Refractivity: 113.7412 cm^3
• Polarizability: 40.095066 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: 1.93
• LOG S: -5.22
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6