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

• ChemBase ID: 391575
• Molecular Formular: C20H24FN3O3S
• Molecular Mass: 405.4862632
• Monoisotopic Mass: 405.15224086
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCc2ncsc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCc2cscn2)CCC(=O)N1
• InChI: InChI=1S/C20H24FN3O3S/c1-27-17-10-14(2-3-16(17)21)11-20(8-5-19(26)24-20)7-4-18(25)22-9-6-15-12-28-13-23-15/h2-3,10,12-13H,4-9,11H2,1H3,(H,22,25)(H,24,26)
• InChIKey: CXIISPLGQDNPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.140999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5239435
• LogD (pH = 7.4): 1.5242283
• Log P: 1.5242327
• Molar Refractivity: 104.121 cm^3
• Polarizability: 40.06565 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.92
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8