2-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase ID: 625692
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(occ1)C
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C18H20N2O3/c1-13-16(8-10-23-13)18(22)19-15-11-17(21)20(12-15)9-7-14-5-3-2-4-6-14/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,19,22)
• InChIKey: JKRSYOCJDOOFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.644151
• LogD (pH = 7.4): 1.644151
• Log P: 1.644151
• Molar Refractivity: 87.1646 cm^3
• Polarizability: 32.929977 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.32
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5