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

• ChemBase ID: 554502
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C20H21ClN2O2/c1-15-19(22-20(25-15)17-7-9-18(21)10-8-17)14-23(11-12-24)13-16-5-3-2-4-6-16/h2-10,24H,11-14H2,1H3
• InChIKey: REBIXUZZTKNOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl({[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[benzyl({[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• Synonyms: 2-(benzyl{[2-(4-chlorophenyl)-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): 2.0745816
• LogD (pH = 7.4): 3.578445
• Log P: 3.800753
• Molar Refractivity: 110.7489 cm^3
• Polarizability: 39.314957 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -3.62
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7