2,5-dimethyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase ID: 708522
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)c(oc(c1)C)C
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H24N2O3/c1-14-11-18(15(2)25-14)20(24)21-17-12-19(23)22(13-17)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: SMKALPOJELXXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]furan-3-carboxamide
• Synonyms: 2,5-dimethyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-3-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.42
• LOG S: -4.41
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.288281
• LogD (pH = 7.4): 2.288281
• Log P: 2.288281
• Molar Refractivity: 96.9153 cm^3
• Polarizability: 36.5309 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.691688
• H Acceptors: 2
• H Donor: 1