N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 380897
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N(C(=O)COc1ccc(C(=O)CC)cc1)(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C19H26N2O4/c1-4-17(22)14-5-8-16(9-6-14)25-12-19(24)21(13(2)3)11-15-7-10-18(23)20-15/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H,20,23)
• InChIKey: JHMZRDGPYCIPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.3776 cm^3
• Polarizability: 36.702297 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.079655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2741666
• LogD (pH = 7.4): 1.2741665
• Log P: 1.2741666

供应商提供(Chembridge)

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.44