N-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)morpholine-2-carboxamide

• ChemBase ID: 659041
• Molecular Formular: C15H15F2N3O2S
• Molecular Mass: 339.3603064
• Monoisotopic Mass: 339.08530418
• SMILES: c1(N2CC(C(=O)NCc3c(F)cccc3F)OCC2)nccs1
• Canonical SMILES: O=C(C1OCCN(C1)c1nccs1)NCc1c(F)cccc1F
• InChI: InChI=1S/C15H15F2N3O2S/c16-11-2-1-3-12(17)10(11)8-19-14(21)13-9-20(5-6-22-13)15-18-4-7-23-15/h1-4,7,13H,5-6,8-9H2,(H,19,21)
• InChIKey: CIVZZGFDIIDADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)morpholine-2-carboxamide
• IUPAC Traditional name: N-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)morpholine-2-carboxamide
• Synonyms: N-(2,6-difluorobenzyl)-4-(1,3-thiazol-2-yl)-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.046689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.320701
• LogD (pH = 7.4): 2.3223522
• Log P: 2.322382
• Molar Refractivity: 81.837 cm^3
• Polarizability: 30.591866 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.26
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4