3-[2-(benzyloxy)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase ID: 647547
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(=O)n(c(c(o1)C)C)CCOCc1ccccc1
• Canonical SMILES: Cc1oc(=O)n(c1C)CCOCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-11-12(2)18-14(16)15(11)8-9-17-10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3
• InChIKey: FOSFFDBFCANMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzyloxy)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC Traditional name: 3-[2-(benzyloxy)ethyl]-4,5-dimethyl-1,3-oxazol-2-one
• Synonyms: 3-[2-(benzyloxy)ethyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3047378
• LogD (pH = 7.4): 2.3047378
• Log P: 2.3047378
• Molar Refractivity: 70.5858 cm^3
• Polarizability: 26.680191 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.59
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5