1-(2-benzylmorpholin-4-yl)-4-phenylbutane-1,2-dione

• ChemBase ID: 694552
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCOC(C1)Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C21H23NO3/c23-20(12-11-17-7-3-1-4-8-17)21(24)22-13-14-25-19(16-22)15-18-9-5-2-6-10-18/h1-10,19H,11-16H2
• InChIKey: XTSFVSFXRDJQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzylmorpholin-4-yl)-4-phenylbutane-1,2-dione
• IUPAC Traditional name: 1-(2-benzylmorpholin-4-yl)-4-phenylbutane-1,2-dione
• Synonyms: 1-(2-benzyl-4-morpholinyl)-1-oxo-4-phenyl-2-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.442621
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.839593
• LogD (pH = 7.4): 3.839593
• Log P: 3.839593
• Molar Refractivity: 97.0405 cm^3
• Polarizability: 37.740555 Å^3
• Polar Surface Area: 46.61 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: 3.63
• LOG S: -4.21
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6