1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 591747
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: N1(C(=O)CSc2ccccc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C16H24N2O2S/c1-17(2)9-8-14-12-18(10-11-20-14)16(19)13-21-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
• InChIKey: GPZZVGHZAZHUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-2-(phenylsulfanyl)ethanone
• Synonyms: N,N-dimethyl-2-{4-[(phenylthio)acetyl]-2-morpholinyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.798685
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9333984
• LogD (pH = 7.4): -0.40633857
• Log P: 1.3283927
• Molar Refractivity: 88.2939 cm^3
• Polarizability: 34.486454 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -1.07
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5