3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 353493
• Molecular Formular: C21H25FN2O3S
• Molecular Mass: 404.4982032
• Monoisotopic Mass: 404.15699189
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N(Cc2cscc2)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N(Cc2cscc2)C)CCC(=O)N1
• InChI: InChI=1S/C21H25FN2O3S/c1-24(13-16-7-10-28-14-16)20(26)6-9-21(8-5-19(25)23-21)12-15-3-4-17(22)18(11-15)27-2/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,23,25)
• InChIKey: IMQOJAMYJSJOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.551073
• LogD (pH = 7.4): 2.551073
• Log P: 2.5510733
• Molar Refractivity: 106.7379 cm^3
• Polarizability: 40.901928 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.27
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7