3-(furan-2-yl)-4-phenyl-1-(pyrrolidin-1-yl)butan-1-one

• ChemBase ID: 194830
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: C(=O)(N1CCCC1)CC(c1occc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C18H21NO2/c20-18(19-10-4-5-11-19)14-16(17-9-6-12-21-17)13-15-7-2-1-3-8-15/h1-3,6-9,12,16H,4-5,10-11,13-14H2
• InChIKey: JROCYBGKCQAODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-phenyl-1-(pyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-4-phenyl-1-(pyrrolidin-1-yl)butan-1-one

Database IDs

• PubChem SID: 164250740
• PubChem CID: 3708692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9494538
• LogD (pH = 7.4): 2.9494543
• Log P: 2.9494543
• Molar Refractivity: 82.8357 cm^3
• Polarizability: 31.997282 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds