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

• ChemBase ID: 360069
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H25N3O3/c1-21(16-5-7-23-8-6-16)12-15-13-22(2)20-19(15)14-3-4-17-18(11-14)25-10-9-24-17/h3-4,11,13,16H,5-10,12H2,1-2H3
• InChIKey: CHIRWUDPPFQTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5259959
• LogD (pH = 7.4): -0.21371715
• Log P: 1.8498969
• Molar Refractivity: 107.7012 cm^3
• Polarizability: 38.52728 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -1.93
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4