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

• ChemBase ID: 431987
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1OCCCC1
• Canonical SMILES: C1CCN(OC1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-2-6-17(7-3-1)13-24-14-19(15-25-10-4-5-11-28-25)22(23-24)18-8-9-20-21(12-18)27-16-26-20/h1-3,6-9,12,14H,4-5,10-11,13,15-16H2
• InChIKey: KSXSLESCXLEHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7419934
• LogD (pH = 7.4): 3.7421455
• Log P: 3.7421474
• Molar Refractivity: 117.141 cm^3
• Polarizability: 42.60132 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -2.48
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5