3-(3-ethylphenoxy)-1-[(2R)-oxolane-2-carbonyl]azetidine

• ChemBase ID: 605145
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(C(=O)[C@@H]2OCCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C16H21NO3/c1-2-12-5-3-6-13(9-12)20-14-10-17(11-14)16(18)15-7-4-8-19-15/h3,5-6,9,14-15H,2,4,7-8,10-11H2,1H3/t15-/m1/s1
• InChIKey: NXSLUSLIDMOJCD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethylphenoxy)-1-[(2R)-oxolane-2-carbonyl]azetidine
• IUPAC Traditional name: 3-(3-ethylphenoxy)-1-[(2R)-oxolane-2-carbonyl]azetidine
• Synonyms: 3-(3-ethylphenoxy)-1-[(2R)-tetrahydro-2-furanylcarbonyl]azetidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.903524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.350978
• LogD (pH = 7.4): 2.350978
• Log P: 2.350978
• Molar Refractivity: 75.8946 cm^3
• Polarizability: 29.7893 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -2.64
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4