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

• ChemBase ID: 383960
• Molecular Formular: C26H28N2O4
• Molecular Mass: 432.51152
• Monoisotopic Mass: 432.20490739
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)NC(c2occc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NC(c2ccco2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H28N2O4/c1-31-21-11-9-19(10-12-21)18-26(16-14-24(30)28-26)15-13-23(29)27-25(22-8-5-17-32-22)20-6-3-2-4-7-20/h2-12,17,25H,13-16,18H2,1H3,(H,27,29)(H,28,30)
• InChIKey: OJBGNHRMUIVAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3188715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.24874
• LogD (pH = 7.4): 3.2487357
• Log P: 3.2487402
• Molar Refractivity: 121.1927 cm^3
• Polarizability: 47.15199 Å^3
• Polar Surface Area: 80.57 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: 3.05
• LOG S: -3.89
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 8