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

• ChemBase ID: 742927
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(OCC)cccc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccccc1OCC)Cc1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-3-24-19-9-5-4-8-17(19)20-21-18(15(2)25-20)14-22(10-11-23)13-16-7-6-12-26-16/h4-9,12,23H,3,10-11,13-14H2,1-2H3
• InChIKey: VBKDCQSRMDDZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -2.92
• Polar Surface Area: 58.73 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.591819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6661257
• LogD (pH = 7.4): 3.1190765
• Log P: 3.3087265
• Molar Refractivity: 114.0458 cm^3
• Polarizability: 40.463627 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 9