3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 540299
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H16N4O3/c19-13(8-12-15-14(20)17-16-12)18-6-7-21-11(9-18)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,16,17,20)
• InChIKey: RLCRXPRZRCKJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-[2-oxo-2-(2-phenyl-4-morpholinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5380864
• LogD (pH = 7.4): 0.50561255
• Log P: 0.53851926
• Molar Refractivity: 74.4826 cm^3
• Polarizability: 28.633507 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.84
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 3