4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}thiomorpholine

• ChemBase ID: 343156
• Molecular Formular: C15H18N2OS2
• Molecular Mass: 306.44622
• Monoisotopic Mass: 306.08605521
• SMILES: c1(ncc(s1)CN1CCSCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCSCC1
• InChI: InChI=1S/C15H18N2OS2/c1-18-14-5-3-2-4-13(14)15-16-10-12(20-15)11-17-6-8-19-9-7-17/h2-5,10H,6-9,11H2,1H3
• InChIKey: WOALNOKHXAFEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}thiomorpholine
• Synonyms: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9087778
• LogD (pH = 7.4): 2.559988
• Log P: 2.9341326
• Molar Refractivity: 96.5181 cm^3
• Polarizability: 33.968193 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -2.93
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4