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

• ChemBase ID: 826197
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCCC(c2occc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c31-26(29-15-12-22(23-7-4-16-33-23)21-5-2-1-3-6-21)10-13-28(14-11-27(32)30-28)18-20-8-9-24-25(17-20)35-19-34-24/h1-9,16-17,22H,10-15,18-19H2,(H,29,31)(H,30,32)
• InChIKey: IOAXMRQDSITPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3215036
• LogD (pH = 7.4): 3.3215036
• Log P: 3.3215039
• Molar Refractivity: 130.2902 cm^3
• Polarizability: 50.79209 Å^3
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.31
• LOG S: -4.05
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 10