1-(4-{[3-(1,2-oxazinane-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase ID: 547494
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: c1(C(=O)N2OCCCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCCCO1
• InChI: InChI=1S/C17H18N2O5/c1-12(20)13-4-6-14(7-5-13)22-11-15-10-16(18-24-15)17(21)19-8-2-3-9-23-19/h4-7,10H,2-3,8-9,11H2,1H3
• InChIKey: QIODKMJLEDJPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(1,2-oxazinane-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(1,2-oxazinane-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• Synonyms: 1-(4-{[3-(1,2-oxazinan-2-ylcarbonyl)-5-isoxazolyl]methoxy}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268597
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6229849
• LogD (pH = 7.4): 1.6229849
• Log P: 1.6229849
• Molar Refractivity: 86.2471 cm^3
• Polarizability: 32.41419 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.69
• LOG S: -2.46
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5