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

• ChemBase ID: 344444
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)C(C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)14-5-7-16(8-6-14)24-11-15(9-18(24)25)20(26)21-10-17-22-19(13(3)4)23-27-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,21,26)
• InChIKey: XXWVDCFMXJVJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.815617
• LogD (pH = 7.4): 2.8156135
• Log P: 2.815617
• Molar Refractivity: 102.3093 cm^3
• Polarizability: 38.674942 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: 1.88
• LOG S: -3.51
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6