1-(morpholin-4-yl)-2-(4-{[(quinolin-8-yl)amino]methyl}phenoxy)ethan-1-one

• ChemBase ID: 518470
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)COc2ccc(CNc3c4ncccc4ccc3)cc2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CNc1cccc2c1nccc2
• InChI: InChI=1S/C22H23N3O3/c26-21(25-11-13-27-14-12-25)16-28-19-8-6-17(7-9-19)15-24-20-5-1-3-18-4-2-10-23-22(18)20/h1-10,24H,11-16H2
• InChIKey: MYOWSCBWBHLZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-2-(4-{[(quinolin-8-yl)amino]methyl}phenoxy)ethan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-2-{4-[(quinolin-8-ylamino)methyl]phenoxy}ethanone
• Synonyms: N-{4-[2-(4-morpholinyl)-2-oxoethoxy]benzyl}-8-quinolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.544203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.06008
• LogD (pH = 7.4): 2.0702417
• Log P: 2.0703728
• Molar Refractivity: 108.0236 cm^3
• Polarizability: 42.415615 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.46
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6