4-(hydroxymethyl)-3-(3-phenoxypropyl)-1,3-oxazolidin-2-one

• ChemBase ID: 638106
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C1(=O)N(C(CO1)CO)CCCOc1ccccc1
• Canonical SMILES: OCC1COC(=O)N1CCCOc1ccccc1
• InChI: InChI=1S/C13H17NO4/c15-9-11-10-18-13(16)14(11)7-4-8-17-12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2
• InChIKey: HFBAUAREFBDEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-3-(3-phenoxypropyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-3-(3-phenoxypropyl)-1,3-oxazolidin-2-one
• Synonyms: 4-(hydroxymethyl)-3-(3-phenoxypropyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9385044
• LogD (pH = 7.4): 0.9385044
• Log P: 0.9385044
• Molar Refractivity: 65.294 cm^3
• Polarizability: 25.72205 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.99
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6