2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase ID: 349390
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC1(CCOCC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H34N2O5/c1-34-16-8-15-30-25(32)20-28(26(30)33,23-11-6-3-7-12-23)19-24(31)29-21-27(13-17-35-18-14-27)22-9-4-2-5-10-22/h2-7,9-12H,8,13-21H2,1H3,(H,29,31)
• InChIKey: KOZLRTYWMJMXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• Synonyms: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9506452
• LogD (pH = 7.4): 1.9506453
• Log P: 1.9506453
• Molar Refractivity: 133.0294 cm^3
• Polarizability: 51.805866 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -5.66
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9