3-benzyl-6-[(2-methylprop-2-en-1-yl)oxy]-1,2-benzoxazole

• ChemBase ID: 221867
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: n1c(c2c(o1)cc(OCC(=C)C)cc2)Cc1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)onc2Cc1ccccc1
• InChI: InChI=1S/C18H17NO2/c1-13(2)12-20-15-8-9-16-17(19-21-18(16)11-15)10-14-6-4-3-5-7-14/h3-9,11H,1,10,12H2,2H3
• InChIKey: LKPZRSKYWNGVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-[(2-methylprop-2-en-1-yl)oxy]-1,2-benzoxazole
• IUPAC Traditional name: 3-benzyl-6-[(2-methylprop-2-en-1-yl)oxy]-1,2-benzoxazole

Database IDs

• PubChem SID: 164277777
• PubChem CID: 42225048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.139318
• LogD (pH = 7.4): 4.139319
• Log P: 4.139319
• Molar Refractivity: 83.049 cm^3
• Polarizability: 33.029034 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds