{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 789631
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C22H20N4O3/c1-25(14-18-9-10-29-24-18)12-17-13-26(19-5-3-2-4-6-19)23-22(17)16-7-8-20-21(11-16)28-15-27-20/h2-11,13H,12,14-15H2,1H3
• InChIKey: YAYXHHUSXQEVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6148713
• LogD (pH = 7.4): 3.7503912
• Log P: 3.8272607
• Molar Refractivity: 109.0259 cm^3
• Polarizability: 43.44371 Å^3
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.17
• LOG S: -3.17
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 6