2-[benzyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase ID: 548586
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CCO)c1cocc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cocc1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c1-14-17(19-18(23-14)16-7-10-22-13-16)12-20(8-9-21)11-15-5-3-2-4-6-15/h2-7,10,13,21H,8-9,11-12H2,1H3
• InChIKey: XWXVODLOLYDRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[benzyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• Synonyms: 2-(benzyl{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62858075
• LogD (pH = 7.4): 2.12194
• Log P: 2.336954
• Molar Refractivity: 98.4575 cm^3
• Polarizability: 34.32272 Å^3
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -1.89
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 7