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

• ChemBase ID: 479512
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1c(oc(n1)CCC(=O)NCCc1cc(OC)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O5/c1-26-16-4-2-3-14(11-16)9-10-22-19(25)7-8-20-23-24-21(29-20)15-5-6-17-18(12-15)28-13-27-17/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
• InChIKey: GODLWSASOMPVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8228132
• LogD (pH = 7.4): 1.8228133
• Log P: 1.8228133
• Molar Refractivity: 115.7358 cm^3
• Polarizability: 40.73413 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.9
• LOG S: -4.23
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 7