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

• ChemBase ID: 656592
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-13-19(9-10-21(16)26-3)22-23-20(17(2)27-22)15-24(11-12-25)14-18-7-5-4-6-8-18/h4-10,13,25H,11-12,14-15H2,1-3H3
• InChIKey: KQOSAIICRNDEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8231785
• LogD (pH = 7.4): 3.3288574
• Log P: 3.5524588
• Molar Refractivity: 117.4485 cm^3
• Polarizability: 41.737118 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -3.44
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7