1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-phenylprop-2-yn-1-one

• ChemBase ID: 320828
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)C#Cc1ccccc1)C
• InChI: InChI=1S/C17H22N2O2/c1-18(2)11-10-16-14-19(12-13-21-16)17(20)9-8-15-6-4-3-5-7-15/h3-7,16H,10-14H2,1-2H3
• InChIKey: RQDWVRZFXUALEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-phenylprop-2-yn-1-one
• IUPAC Traditional name: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-phenylprop-2-yn-1-one
• Synonyms: N,N-dimethyl-2-[4-(3-phenyl-2-propynoyl)-2-morpholinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.549307
• LogD (pH = 7.4): -0.022246966
• Log P: 1.7124842
• Molar Refractivity: 81.6931 cm^3
• Polarizability: 32.175262 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -2.19
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4