1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 551521
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N1CC(CC(c2ccccc2)c2ccccc2)OCC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C22H24N4O2/c27-22(15-26-17-23-16-24-26)25-11-12-28-20(14-25)13-21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,16-17,20-21H,11-15H2
• InChIKey: JGKDALVQIUEULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 2-(2,2-diphenylethyl)-4-(1H-1,2,4-triazol-1-ylacetyl)morpholine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.552567
• LogD (pH = 7.4): 2.5527692
• Log P: 2.5527718
• Molar Refractivity: 119.1926 cm^3
• Polarizability: 41.266766 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -3.39