3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

• ChemBase ID: 366826
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: N1C(=O)CCC1(CCC(=O)NCC(COc1cc(OC)ccc1)O)CC
• Canonical SMILES: CCC1(CCC(=O)NCC(COc2cccc(c2)OC)O)CCC(=O)N1
• InChI: InChI=1S/C19H28N2O5/c1-3-19(10-8-18(24)21-19)9-7-17(23)20-12-14(22)13-26-16-6-4-5-15(11-16)25-2/h4-6,11,14,22H,3,7-10,12-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: YJEYUDWOVOVYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• IUPAC Traditional name: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• Synonyms: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5596907
• LogD (pH = 7.4): 0.5596908
• Log P: 0.55969095
• Molar Refractivity: 96.3261 cm^3
• Polarizability: 37.96906 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.11
• LOG S: -1.48
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 8