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

• ChemBase ID: 337033
• Molecular Formular: C23H27FN2O4
• Molecular Mass: 414.4698832
• Monoisotopic Mass: 414.19548557
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCc2c(ccc(c2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F)OC
• InChI: InChI=1S/C23H27FN2O4/c1-29-19-7-8-20(30-2)17(13-19)15-25-21(27)9-11-23(12-10-22(28)26-23)14-16-3-5-18(24)6-4-16/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: ZVPCWJVOLBTOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(2,5-dimethoxybenzyl)-3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.223373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.389284
• LogD (pH = 7.4): 2.3892834
• Log P: 2.3892841
• Molar Refractivity: 111.1986 cm^3
• Polarizability: 42.900433 Å^3
• Polar Surface Area: 76.66 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: 2.76
• LOG S: -2.87
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7