3-pentadecyl-6,7-dihydro-1,2-benzoxazol-4-ol

• ChemBase ID: 195207
• Molecular Formular: C22H37NO2
• Molecular Mass: 347.53468
• Monoisotopic Mass: 347.28242943
• SMILES: c12c(onc1CCCCCCCCCCCCCCC)CCC=C2O
• Canonical SMILES: CCCCCCCCCCCCCCCc1noc2c1C(=CCC2)O
• InChI: InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20(24)17-15-18-21(22)25-23-19/h17,24H,2-16,18H2,1H3
• InChIKey: GNSYSGWHADKRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentadecyl-6,7-dihydro-1,2-benzoxazol-4-ol
• IUPAC Traditional name: 3-pentadecyl-6,7-dihydro-1,2-benzoxazol-4-ol

Database IDs

• PubChem SID: 164251117
• PubChem CID: 3846488

CALCULATED PROPERTIES

• Acid pKa: 7.81501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.1305614
• LogD (pH = 7.4): 6.9915953
• Log P: 7.132669
• Molar Refractivity: 107.054 cm^3
• Polarizability: 40.866272 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds