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

• ChemBase ID: 703051
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1OCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCCO1
• InChI: InChI=1S/C20H21N3O2/c1-22-14-17(15-23-12-5-13-24-23)20(21-22)16-8-10-19(11-9-16)25-18-6-3-2-4-7-18/h2-4,6-11,14H,5,12-13,15H2,1H3
• InChIKey: VGCMXBBKIYXISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.377244
• LogD (pH = 7.4): 3.377364
• Log P: 3.3773654
• Molar Refractivity: 108.3577 cm^3
• Polarizability: 39.05337 Å^3
• Polar Surface Area: 39.52 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: 4.5
• LOG S: -2.87
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5