2-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase ID: 864715
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1OCCC1
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1cc2c(o1)cccc2)CN1CCCO1
• InChI: InChI=1S/C22H21N3O2/c1-2-7-17(8-3-1)14-24-15-19(16-25-11-6-12-26-25)22(23-24)21-13-18-9-4-5-10-20(18)27-21/h1-5,7-10,13,15H,6,11-12,14,16H2
• InChIKey: OWACJJWWTZMOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6806445
• LogD (pH = 7.4): 3.6806755
• Log P: 3.6806757
• Molar Refractivity: 115.4481 cm^3
• Polarizability: 42.75683 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.94
• LOG S: -4.07
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 5