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

• ChemBase ID: 484661
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N1(C(=O)CC(C1)NCc1cocc1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NCc1cocc1
• InChI: InChI=1S/C17H20N2O2/c20-17-10-16(18-11-15-7-9-21-13-15)12-19(17)8-6-14-4-2-1-3-5-14/h1-5,7,9,13,16,18H,6,8,10-12H2
• InChIKey: KUIWXKUFPZHQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4363281
• LogD (pH = 7.4): 1.2910678
• Log P: 1.9286221
• Molar Refractivity: 81.2878 cm^3
• Polarizability: 31.678528 Å^3
• Polar Surface Area: 45.48 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: 3.16
• LOG S: -1.67
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6