3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[4-(morpholin-4-yl)phenyl]methyl}propanamide

• ChemBase ID: 586398
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: n1c(oc(n1)CCC(=O)NCc1ccc(N2CCOCC2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)N1CCOCC1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N4O5/c28-21(24-14-16-1-4-18(5-2-16)27-9-11-29-12-10-27)7-8-22-25-26-23(32-22)17-3-6-19-20(13-17)31-15-30-19/h1-6,13H,7-12,14-15H2,(H,24,28)
• InChIKey: WEYNJOFFPVIYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[4-(morpholin-4-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[4-(morpholin-4-yl)phenyl]methyl}propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(4-morpholinyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.980121
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5813411
• LogD (pH = 7.4): 1.5813664
• Log P: 1.5813667
• Molar Refractivity: 128.0207 cm^3
• Polarizability: 44.851017 Å^3
• Polar Surface Area: 98.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 0.73
• LOG S: -4.31
• Polar Surface Area: 98.95 Å^2