N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)morpholine-4-carboxamide

• ChemBase ID: 334413
• Molecular Formular: C13H12F4N2O4
• Molecular Mass: 336.2389928
• Monoisotopic Mass: 336.07331975
• SMILES: C1(OC(Oc2c1cc(NC(=O)N1CCOCC1)cc2)(F)F)(F)F
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C13H12F4N2O4/c14-12(15)9-7-8(1-2-10(9)22-13(16,17)23-12)18-11(20)19-3-5-21-6-4-19/h1-2,7H,3-6H2,(H,18,20)
• InChIKey: DJEOHCOTLOLKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)morpholine-4-carboxamide
• IUPAC Traditional name: N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)morpholine-4-carboxamide
• Synonyms: N-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.481682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0038269
• LogD (pH = 7.4): 3.0038266
• Log P: 3.0038269
• Molar Refractivity: 67.9714 cm^3
• Polarizability: 25.677382 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.39
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1