3-(furan-2-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 189290
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: C(=O)(CC(c1occc1)c1c(OC)cccc1)N1CCCC1
• Canonical SMILES: COc1ccccc1C(c1ccco1)CC(=O)N1CCCC1
• InChI: InChI=1S/C18H21NO3/c1-21-16-8-3-2-7-14(16)15(17-9-6-12-22-17)13-18(20)19-10-4-5-11-19/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3
• InChIKey: ZPJYVWXWVBQORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one

Database IDs

• PubChem SID: 164245200
• PubChem CID: 3806327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3472142
• LogD (pH = 7.4): 2.3472145
• Log P: 2.3472145
• Molar Refractivity: 84.6979 cm^3
• Polarizability: 32.66952 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds