4-(4-butoxyphenyl)-4-methylazetidin-2-one

• ChemBase ID: 182638
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(NC(=O)C1)(c1ccc(cc1)OCCCC)C
• Canonical SMILES: CCCCOc1ccc(cc1)C1(C)CC(=O)N1
• InChI: InChI=1S/C14H19NO2/c1-3-4-9-17-12-7-5-11(6-8-12)14(2)10-13(16)15-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
• InChIKey: XEMSORLEBBRTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butoxyphenyl)-4-methylazetidin-2-one
• IUPAC Traditional name: 4-(4-butoxyphenyl)-4-methylazetidin-2-one

Database IDs

• PubChem SID: 164238548
• PubChem CID: 3819967

CALCULATED PROPERTIES

• Acid pKa: 12.313394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3627741
• LogD (pH = 7.4): 2.3627694
• Log P: 2.3627741
• Molar Refractivity: 66.7607 cm^3
• Polarizability: 26.209538 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds