3-{2-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 830868
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H24N4O3/c27-21(14-20-23-22(28)25-24-20)26-11-12-29-18(15-26)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H2,23,24,25,28)
• InChIKey: FALZYHXQSKVUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[2-(2,2-diphenylethyl)-4-morpholinyl]-2-oxoethyl}-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): 2.6921394
• LogD (pH = 7.4): 2.6596656
• Log P: 2.692572
• Molar Refractivity: 108.4822 cm^3
• Polarizability: 41.782063 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -4.75
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 6