2-[(2-chlorophenyl)methyl]-4-(oxane-4-carbonyl)morpholine

• ChemBase ID: 509697
• Molecular Formular: C17H22ClNO3
• Molecular Mass: 323.81448
• Monoisotopic Mass: 323.12882125
• SMILES: N1(C(=O)C2CCOCC2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)C1CCOCC1
• InChI: InChI=1S/C17H22ClNO3/c18-16-4-2-1-3-14(16)11-15-12-19(7-10-22-15)17(20)13-5-8-21-9-6-13/h1-4,13,15H,5-12H2
• InChIKey: NOCBPVZHZPGKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-(oxane-4-carbonyl)morpholine
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-(oxane-4-carbonyl)morpholine
• Synonyms: 2-(2-chlorobenzyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2965145
• LogD (pH = 7.4): 2.2965152
• Log P: 2.2965152
• Molar Refractivity: 85.9271 cm^3
• Polarizability: 33.60878 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -2.53
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3