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

• ChemBase ID: 382079
• Molecular Formular: C25H31FN2O5
• Molecular Mass: 458.5224432
• Monoisotopic Mass: 458.22170032
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCc2c(cc(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)OC)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H31FN2O5/c1-31-19-6-5-18(21(15-19)32-2)10-13-27-23(29)8-11-25(12-9-24(30)28-25)16-17-4-7-20(26)22(14-17)33-3/h4-7,14-15H,8-13,16H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: WUCRMLSYFXGBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.520274
• LogD (pH = 7.4): 2.5202734
• Log P: 2.520274
• Molar Refractivity: 122.4168 cm^3
• Polarizability: 47.276115 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.76
• LOG S: -3.4
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8