4-[5-(4-phenyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]morpholine

• ChemBase ID: 555623
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(c2sc(nc2)N2CCOCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H16N4OS/c1-2-4-12(5-3-1)14-15(19-11-18-14)13-10-17-16(22-13)20-6-8-21-9-7-20/h1-5,10-11H,6-9H2,(H,18,19)
• InChIKey: DRMKQFDNPWEPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-phenyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]morpholine
• IUPAC Traditional name: 4-[5-(5-phenyl-3H-imidazol-4-yl)-1,3-thiazol-2-yl]morpholine
• Synonyms: 4-[5-(4-phenyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.865889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5701408
• LogD (pH = 7.4): 2.6826682
• Log P: 2.6843703
• Molar Refractivity: 86.7596 cm^3
• Polarizability: 35.29206 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.46
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3