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

• ChemBase ID: 362054
• Molecular Formular: C23H31ClN2O3
• Molecular Mass: 418.95684
• Monoisotopic Mass: 418.20232054
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NC(C(O)(CC=C)CC=C)C)CCC1=O
• Canonical SMILES: C=CCC(C(NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)C)(CC=C)O
• InChI: InChI=1S/C23H31ClN2O3/c1-4-12-23(29,13-5-2)17(3)25-20(27)10-14-22(15-11-21(28)26-22)16-18-6-8-19(24)9-7-18/h4-9,17,29H,1-2,10-16H2,3H3,(H,25,27)(H,26,28)
• InChIKey: CLZCSMITLPSWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548763
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1913266
• LogD (pH = 7.4): 3.1913269
• Log P: 3.191327
• Molar Refractivity: 116.3543 cm^3
• Polarizability: 45.323776 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: 3.2
• LOG S: -3.33
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 11