1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-propoxypiperidine

• ChemBase ID: 536223
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: n1c(oc(c1CN1CC(OCCC)CCC1)C)c1sccc1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H24N2O2S/c1-3-9-20-14-6-4-8-19(11-14)12-15-13(2)21-17(18-15)16-7-5-10-22-16/h5,7,10,14H,3-4,6,8-9,11-12H2,1-2H3
• InChIKey: ULXPBEXMQVMJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-propoxypiperidine
• IUPAC Traditional name: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-propoxypiperidine
• Synonyms: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.403192
• LogD (pH = 7.4): 2.9667351
• Log P: 3.2374048
• Molar Refractivity: 99.4564 cm^3
• Polarizability: 35.083454 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.49