2-(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 594534
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2c(nn(c2)C)c2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N5O3/c1-27-15-18(23(26-27)17-6-7-21-22(14-17)31-13-12-30-21)16-28-8-10-29(11-9-28)24-25-19-4-2-3-5-20(19)32-24/h2-7,14-15H,8-13,16H2,1H3
• InChIKey: KMEIONAQPAODEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 2-(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7293003
• LogD (pH = 7.4): 3.3390293
• Log P: 3.6578202
• Molar Refractivity: 131.9127 cm^3
• Polarizability: 48.38386 Å^3
• Polar Surface Area: 68.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.0
• LOG S: -4.45
• Polar Surface Area: 68.79 Å^2
• Rotatable Bonds: 4