3-[2-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 393567
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: C1(=O)N(CCO1)CCNCc1c(n[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1OCCN1CCNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N4O4/c21-16-20(5-6-22-16)4-3-17-8-12-9-18-19-15(12)11-1-2-13-14(7-11)24-10-23-13/h1-2,7,9,17H,3-6,8,10H2,(H,18,19)
• InChIKey: WJMBELLQDDBWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[2-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[2-({[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8056862
• LogD (pH = 7.4): -0.27107638
• Log P: 1.1853929
• Molar Refractivity: 85.4694 cm^3
• Polarizability: 34.30756 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.08
• LOG S: -1.53
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 6