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

• ChemBase ID: 846344
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCCCO1
• InChI: InChI=1S/C17H19N3O4/c1-12(21)13-5-4-6-15(9-13)23-11-14-10-16(19-18-14)17(22)20-7-2-3-8-24-20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,19)
• InChIKey: RSHJVBOBYZATHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.78425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5626007
• LogD (pH = 7.4): 1.5608782
• Log P: 1.5626235
• Molar Refractivity: 88.4925 cm^3
• Polarizability: 33.203938 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.35
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5