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

• ChemBase ID: 861123
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: N1(C(=O)COCC)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCOCC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClNO3/c1-2-18-10-14(17)16-7-8-19-13(9-16)11-3-5-12(15)6-4-11/h3-6,13H,2,7-10H2,1H3
• InChIKey: OBQIXTMDPVYCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-ethoxyethanone
• Synonyms: 2-(4-chlorophenyl)-4-(ethoxyacetyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.775562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7695346
• LogD (pH = 7.4): 1.7695346
• Log P: 1.7695346
• Molar Refractivity: 73.6234 cm^3
• Polarizability: 28.817823 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.58
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4