N-(4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)morpholine-2-carboxamide

• ChemBase ID: 484480
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: n12c(sc(n1)c1ccc(NC(=O)C3OCCNC3)cc1)nnc2
• Canonical SMILES: O=C(C1OCCNC1)Nc1ccc(cc1)c1sc2n(n1)cnn2
• InChI: InChI=1S/C14H14N6O2S/c21-12(11-7-15-5-6-22-11)17-10-3-1-9(2-4-10)13-19-20-8-16-18-14(20)23-13/h1-4,8,11,15H,5-7H2,(H,17,21)
• InChIKey: FASHANITESZFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)morpholine-2-carboxamide
• IUPAC Traditional name: N-(4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)morpholine-2-carboxamide
• Synonyms: N-(4-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylphenyl)-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.395954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.606533
• LogD (pH = 7.4): 0.089813165
• Log P: 0.58663255
• Molar Refractivity: 118.744 cm^3
• Polarizability: 32.46747 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.43
• LOG S: -1.98
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 3