2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane

• ChemBase ID: 673217
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)N1CCCCO1
• InChI: InChI=1S/C16H17N3O5/c20-16(19-5-1-2-6-24-19)13-7-11(17-18-13)9-21-12-3-4-14-15(8-12)23-10-22-14/h3-4,7-8H,1-2,5-6,9-10H2,(H,17,18)
• InChIKey: FPTUGTALPAXCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane
• Synonyms: 2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.78425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6281867
• LogD (pH = 7.4): 1.6264641
• Log P: 1.6282094
• Molar Refractivity: 83.8566 cm^3
• Polarizability: 31.993275 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -2.65
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4