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

• ChemBase ID: 473199
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(on1)C1CCCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-14(2)15-7-9-18(10-8-15)26-13-17(11-20(26)27)21(28)23-12-19-24-22(29-25-19)16-5-3-4-6-16/h7-10,14,16-17H,3-6,11-13H2,1-2H3,(H,23,28)
• InChIKey: RUTHSXCKOOWKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.656546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.185661
• LogD (pH = 7.4): 3.185659
• Log P: 3.185661
• Molar Refractivity: 109.7091 cm^3
• Polarizability: 41.62628 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: 2.49
• LOG S: -4.22
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6