2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 640136
• Molecular Formular: C14H16FN3O2S
• Molecular Mass: 309.3591432
• Monoisotopic Mass: 309.09472599
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCSCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCSCC1
• InChI: InChI=1S/C14H16FN3O2S/c15-10-1-2-11-12(7-10)17-13(16-11)8-20-9-14(19)18-3-5-21-6-4-18/h1-2,7H,3-6,8-9H2,(H,16,17)
• InChIKey: HLUNIERARGCJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 5-fluoro-2-{[2-oxo-2-(4-thiomorpholinyl)ethoxy]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75761133
• LogD (pH = 7.4): 0.8296405
• Log P: 0.8307007
• Molar Refractivity: 79.1393 cm^3
• Polarizability: 31.445198 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.03
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4