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

• ChemBase ID: 410153
• Molecular Formular: C23H27FN2O4
• Molecular Mass: 414.4698832
• Monoisotopic Mass: 414.19548557
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H27FN2O4/c1-29-18-6-3-16(4-7-18)15-25-21(27)9-11-23(12-10-22(28)26-23)14-17-5-8-19(24)20(13-17)30-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: QUJGFLPJKNPSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.389284
• LogD (pH = 7.4): 2.3892837
• Log P: 2.3892841
• Molar Refractivity: 111.1986 cm^3
• Polarizability: 42.901196 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: 2.53
• LOG S: -2.9
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7