N-[2-(benzyloxy)ethyl]oxane-2-carboxamide

• ChemBase ID: 692643
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(C1OCCCC1)NCCOCc1ccccc1
• Canonical SMILES: O=C(C1CCCCO1)NCCOCc1ccccc1
• InChI: InChI=1S/C15H21NO3/c17-15(14-8-4-5-10-19-14)16-9-11-18-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,16,17)
• InChIKey: PLWIAVXOCDQBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)ethyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[2-(benzyloxy)ethyl]oxane-2-carboxamide
• Synonyms: N-[2-(benzyloxy)ethyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7590863
• LogD (pH = 7.4): 1.7590863
• Log P: 1.7590863
• Molar Refractivity: 73.3594 cm^3
• Polarizability: 28.762768 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.16
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6