3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase ID: 380139
• Molecular Formular: C26H28FN3O3S
• Molecular Mass: 481.5822232
• Monoisotopic Mass: 481.18354099
• SMILES: n1c(csc1CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCc2scc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H28FN3O3S/c1-33-22-15-18(7-8-20(22)27)16-26(13-10-24(32)30-26)12-9-23(31)28-14-11-25-29-21(17-34-25)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3,(H,28,31)(H,30,32)
• InChIKey: IXXVSWKPTXHYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• Synonyms: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5489666
• LogD (pH = 7.4): 3.549002
• Log P: 3.549003
• Molar Refractivity: 128.7344 cm^3
• Polarizability: 50.923542 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -4.98
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9