N-methyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase ID: 402638
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: n1c(noc1C(C)C)CN(C(=O)CC1=C(CCC1=O)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1=C(CCC1=O)c1ccccc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)20-21-18(22-26-20)12-23(3)19(25)11-16-15(9-10-17(16)24)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
• InChIKey: YJLUHXWDTUNCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.136908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3639565
• LogD (pH = 7.4): 3.3639565
• Log P: 3.3639565
• Molar Refractivity: 99.7373 cm^3
• Polarizability: 37.441914 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.74
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6