2-(2-formyl-5-propoxyphenoxy)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 279669
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: c1(c(ccc(c1)OCCC)C=O)OCC(=O)NCC1OCCC1
• Canonical SMILES: CCCOc1ccc(c(c1)OCC(=O)NCC1CCCO1)C=O
• InChI: InChI=1S/C17H23NO5/c1-2-7-21-14-6-5-13(11-19)16(9-14)23-12-17(20)18-10-15-4-3-8-22-15/h5-6,9,11,15H,2-4,7-8,10,12H2,1H3,(H,18,20)
• InChIKey: BMHSJMMMDKWODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formyl-5-propoxyphenoxy)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2-formyl-5-propoxyphenoxy)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-(2-formyl-5-propoxyphenoxy)-N-(tetrahydrofuran-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD08444742
• PubChem SID: 164335579
• PubChem CID: 16228180

CALCULATED PROPERTIES

• Acid pKa: 14.536287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5630418
• LogD (pH = 7.4): 1.5630417
• Log P: 1.5630418
• Molar Refractivity: 85.8992 cm^3
• Polarizability: 33.201324 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%