4-[2-(4-propanoylphenoxy)acetyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 791445
• Molecular Formular: C15H19NO5S
• Molecular Mass: 325.38006
• Monoisotopic Mass: 325.09839371
• SMILES: S1(=O)(=O)CCN(C(=O)COc2ccc(C(=O)CC)cc2)CC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H19NO5S/c1-2-14(17)12-3-5-13(6-4-12)21-11-15(18)16-7-9-22(19,20)10-8-16/h3-6H,2,7-11H2,1H3
• InChIKey: QZDIUCCTJISAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-propanoylphenoxy)acetyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(4-propanoylphenoxy)acetyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 1-{4-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethoxy]phenyl}propan-1-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.14749245
• LogD (pH = 7.4): -0.14749245
• Log P: -0.14749245
• Molar Refractivity: 80.8529 cm^3
• Polarizability: 32.35507 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.383503
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.68
• LOG S: -2.15
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5