3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[furan-2-yl(phenyl)methyl]propanamide

• ChemBase ID: 773518
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NC(c2occc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H26N2O5/c29-23(27-25(21-7-4-14-31-21)19-5-2-1-3-6-19)10-12-26(13-11-24(30)28-26)16-18-8-9-20-22(15-18)33-17-32-20/h1-9,14-15,25H,10-13,16-17H2,(H,27,29)(H,28,30)
• InChIKey: VWBLJBNISQWOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[furan-2-yl(phenyl)methyl]propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[furan-2-yl(phenyl)methyl]propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-furyl(phenyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.105456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0296447
• LogD (pH = 7.4): 3.0296373
• Log P: 3.029645
• Molar Refractivity: 120.4964 cm^3
• Polarizability: 47.11116 Å^3
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -3.59
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 8