1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-methoxyethan-1-one

• ChemBase ID: 327136
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C(=O)COC)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: COCC(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-24-16-21(23)22-12-13-25-19(15-22)14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3
• InChIKey: DLRVTBJQAPNNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-methoxyethanone
• Synonyms: 2-(2,2-diphenylethyl)-4-(methoxyacetyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.791506
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.962735
• LogD (pH = 7.4): 2.962735
• Log P: 2.962735
• Molar Refractivity: 98.0696 cm^3
• Polarizability: 38.283157 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -2.66
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5