4-[(furan-3-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 423329
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C1(=O)N(CC(C1)NCc1cocc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1cocc1
• InChI: InChI=1S/C18H22N2O2/c21-18-11-17(19-12-16-8-10-22-14-16)13-20(18)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,14,17,19H,4,7,9,11-13H2
• InChIKey: XHCUIYCSWVCADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-3-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(furan-3-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 4-[(3-furylmethyl)amino]-1-(3-phenylpropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.008232801
• LogD (pH = 7.4): 1.7356297
• Log P: 2.3731909
• Molar Refractivity: 85.8888 cm^3
• Polarizability: 33.521374 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -2.02
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7