2-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 684406
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(=O)COc2ccc(CN(CC3CCOCC3)CC)cc2)CCOCC1
• Canonical SMILES: CCN(Cc1ccc(cc1)OCC(=O)N1CCOCC1)CC1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c1-2-22(16-19-7-11-25-12-8-19)15-18-3-5-20(6-4-18)27-17-21(24)23-9-13-26-14-10-23/h3-6,19H,2,7-17H2,1H3
• InChIKey: YNGHQJXXESRDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{[ethyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• Synonyms: N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.544203
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.018404
• LogD (pH = 7.4): -1.0590065
• Log P: 1.4354585
• Molar Refractivity: 105.8807 cm^3
• Polarizability: 41.28944 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.64
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8