N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase ID: 863689
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)CC)c1ccc(cc1)C(C)C
• Canonical SMILES: CCc1noc(n1)CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-16-21-17(26-22-16)10-20-19(25)14-9-18(24)23(11-14)15-7-5-13(6-8-15)12(2)3/h5-8,12,14H,4,9-11H2,1-3H3,(H,20,25)
• InChIKey: MPCWJCDBYNELHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.377552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2789555
• LogD (pH = 7.4): 2.2789514
• Log P: 2.2789555
• Molar Refractivity: 97.7348 cm^3
• Polarizability: 36.840523 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.1
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6