1-[4-(3,4-dimethoxyphenyl)oxane-4-carbonyl]pyrrolidine

• ChemBase ID: 220238
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C(=O)(C1(c2cc(c(cc2)OC)OC)CCOCC1)N1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3
• InChIKey: GEEPNTZOILYESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dimethoxyphenyl)oxane-4-carbonyl]pyrrolidine
• IUPAC Traditional name: 1-[4-(3,4-dimethoxyphenyl)oxane-4-carbonyl]pyrrolidine

Database IDs

• PubChem SID: 164276148
• PubChem CID: 802312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6183426
• LogD (pH = 7.4): 1.6183428
• Log P: 1.6183428
• Molar Refractivity: 88.0734 cm^3
• Polarizability: 34.230667 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds