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

• ChemBase ID: 534586
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C1(=O)N(CC(C1)NC(=O)c1occc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C18H20N2O3/c21-17-12-15(19-18(22)16-9-5-11-23-16)13-20(17)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,19,22)
• InChIKey: OBCPPABBWPCIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8091595
• LogD (pH = 7.4): 1.8091594
• Log P: 1.8091595
• Molar Refractivity: 86.4934 cm^3
• Polarizability: 33.007416 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.4
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6