3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide

• ChemBase ID: 379935
• Molecular Formular: C22H29ClN2O3
• Molecular Mass: 404.93026
• Monoisotopic Mass: 404.18667048
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCC(O)(CC=C)CC=C)CCC1=O
• Canonical SMILES: C=CCC(CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)(CC=C)O
• InChI: InChI=1S/C22H29ClN2O3/c1-3-11-22(28,12-4-2)16-24-19(26)9-13-21(14-10-20(27)25-21)15-17-5-7-18(23)8-6-17/h3-8,28H,1-2,9-16H2,(H,24,26)(H,25,27)
• InChIKey: KOAHEWALTKVQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56649
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7747517
• LogD (pH = 7.4): 2.7747517
• Log P: 2.774752
• Molar Refractivity: 111.9355 cm^3
• Polarizability: 43.484543 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.89
• LOG S: -3.27
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 11