(2E)-3-(3-fluorophenyl)-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}prop-2-enamide

• ChemBase ID: 330302
• Molecular Formular: C23H27FN2O2S
• Molecular Mass: 414.5360832
• Monoisotopic Mass: 414.17772733
• SMILES: C(=O)(/C=C/c1cc(F)ccc1)NCC(Oc1cc(CN2CCSCC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O2S/c1-18(16-25-23(27)9-8-19-4-2-6-21(24)14-19)28-22-7-3-5-20(15-22)17-26-10-12-29-13-11-26/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,25,27)/b9-8+
• InChIKey: XNOXUVFOBVXYBB-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}prop-2-enamide
• Synonyms: (2E)-3-(3-fluorophenyl)-N-{2-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}acrylamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -5.5
• Polar Surface Area: 41.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.931006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7571807
• LogD (pH = 7.4): 3.4935665
• Log P: 4.058702
• Molar Refractivity: 118.869 cm^3
• Polarizability: 45.40024 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8