ethyl 2-{4-[(thiomorpholine-4-carbonyl)amino]phenyl}acetate

• ChemBase ID: 851486
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: C(=O)(N1CCSCC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCSCC1
• InChI: InChI=1S/C15H20N2O3S/c1-2-20-14(18)11-12-3-5-13(6-4-12)16-15(19)17-7-9-21-10-8-17/h3-6H,2,7-11H2,1H3,(H,16,19)
• InChIKey: CAGKGYBMJOBSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[(thiomorpholine-4-carbonyl)amino]phenyl}acetate
• IUPAC Traditional name: ethyl 2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetate
• Synonyms: ethyl {4-[(thiomorpholin-4-ylcarbonyl)amino]phenyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8263718
• LogD (pH = 7.4): 1.8263714
• Log P: 1.8263718
• Molar Refractivity: 85.5765 cm^3
• Polarizability: 32.34493 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.75
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5