(2E)-1-{3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}-3-phenylprop-2-en-1-one

• ChemBase ID: 399316
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: N1(C(=O)/C=C/c2ccccc2)C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CCSCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N2O3S/c22-18(7-6-16-4-2-1-3-5-16)21-8-11-24-15-17(21)14-19(23)20-9-12-25-13-10-20/h1-7,17H,8-15H2/b7-6+
• InChIKey: DFHVRBOXWZCCTN-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}-3-phenylprop-2-en-1-one
• Synonyms: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-[(2E)-3-phenyl-2-propenoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.334326
• LogD (pH = 7.4): 1.3343267
• Log P: 1.3343267
• Molar Refractivity: 101.1799 cm^3
• Polarizability: 38.817013 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -2.89
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4