1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 487655
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: C(=O)(N1CC(COCC1)CO)Cc1sccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C12H17NO3S/c14-8-10-7-13(3-4-16-9-10)12(15)6-11-2-1-5-17-11/h1-2,5,10,14H,3-4,6-9H2
• InChIKey: MSAUMMGQTXFIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: [4-(2-thienylacetyl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30946836
• LogD (pH = 7.4): 0.30946836
• Log P: 0.3094684
• Molar Refractivity: 65.7953 cm^3
• Polarizability: 25.558966 Å^3
• Polar Surface Area: 49.77 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: 0.29
• LOG S: -1.31
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3