4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-oxazepane

• ChemBase ID: 789057
• Molecular Formular: C13H14N2O2S2
• Molecular Mass: 294.39246
• Monoisotopic Mass: 294.0496697
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCOCCC1
• InChI: InChI=1S/C13H14N2O2S2/c16-13(15-4-2-6-17-7-5-15)10-9-19-12(14-10)11-3-1-8-18-11/h1,3,8-9H,2,4-7H2
• InChIKey: BWHFOUCSCZYFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-oxazepane
• Synonyms: 4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592588
• LogD (pH = 7.4): 1.9592589
• Log P: 1.9592589
• Molar Refractivity: 85.6976 cm^3
• Polarizability: 29.128958 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.36
• LOG S: -2.44
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2