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

• ChemBase ID: 473837
• Molecular Formular: C18H19ClN2O2S
• Molecular Mass: 362.87366
• Monoisotopic Mass: 362.08557654
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccccc1Cl)Cc1cccs1
• InChI: InChI=1S/C18H19ClN2O2S/c1-13-17(12-21(8-9-22)11-14-5-4-10-24-14)20-18(23-13)15-6-2-3-7-16(15)19/h2-7,10,22H,8-9,11-12H2,1H3
• InChIKey: NXEOLBWVSPMBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• Synonyms: 2-[{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0683973
• LogD (pH = 7.4): 3.5230153
• Log P: 3.7136345
• Molar Refractivity: 107.6388 cm^3
• Polarizability: 37.99139 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: 3.53
• LOG S: -3.02
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7