{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 436765
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H22N4O3/c1-13(16-6-7-26-21-16)22(2)11-15-12-23(3)20-19(15)14-4-5-17-18(10-14)25-9-8-24-17/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: DGQBWACPWYEYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1184368
• LogD (pH = 7.4): 2.4823935
• Log P: 2.6279655
• Molar Refractivity: 109.252 cm^3
• Polarizability: 38.611244 Å^3
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.9
• LOG S: -2.32
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 5