2-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane

• ChemBase ID: 549273
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1OCCCC1
• Canonical SMILES: C1CCN(OC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O3/c1-2-6-21-18(5-1)9-12-8-16-17-15(12)11-3-4-13-14(7-11)20-10-19-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,17)
• InChIKey: AZGUAAZNTCBBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
• Synonyms: 2-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8937918
• LogD (pH = 7.4): 1.8939956
• Log P: 1.8939983
• Molar Refractivity: 77.3124 cm^3
• Polarizability: 31.237402 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -0.88
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3