2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase ID: 513778
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1OCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCO1
• InChI: InChI=1S/C16H21N3O4/c1-20-13-7-11(8-14(21-2)16(13)22-3)15-12(9-17-18-15)10-19-5-4-6-23-19/h7-9H,4-6,10H2,1-3H3,(H,17,18)
• InChIKey: AIVIMZQLCWYUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• IUPAC Traditional name: 2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• Synonyms: 2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}isoxazolidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420527
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2802664
• LogD (pH = 7.4): 1.2803867
• Log P: 1.2803882
• Molar Refractivity: 86.2905 cm^3
• Polarizability: 34.492443 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -1.13
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3