6-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 860421
• Molecular Formular: C19H22FNO4
• Molecular Mass: 347.3806832
• Monoisotopic Mass: 347.15328641
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FNO4/c1-19(2)11-15(22)10-17(25-19)18(23)21-6-7-24-16(12-21)9-13-4-3-5-14(20)8-13/h3-5,8,10,16H,6-7,9,11-12H2,1-2H3
• InChIKey: QFVNOIROYFKEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 6-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• Synonyms: 6-{[2-(3-fluorobenzyl)-4-morpholinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.374065
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.155886
• LogD (pH = 7.4): 2.1558867
• Log P: 2.1558867
• Molar Refractivity: 92.0183 cm^3
• Polarizability: 34.947086 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -3.64
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3