1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 480977
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(C(=O)CNC)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CNCC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O2/c1-15-8-13(17)16-6-7-18-12(9-16)10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3
• InChIKey: FWWMESRISCGHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(methylamino)ethanone
• Synonyms: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8805459
• LogD (pH = 7.4): -0.32901752
• Log P: 1.0952988
• Molar Refractivity: 70.5557 cm^3
• Polarizability: 27.792137 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -2.71
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3