1-(3-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase ID: 577247
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCN1CCCC1=O
• InChI: InChI=1S/C18H23ClN2O3/c19-16-5-2-1-4-14(16)12-15-13-21(10-11-24-15)18(23)7-9-20-8-3-6-17(20)22/h1-2,4-5,15H,3,6-13H2
• InChIKey: MVTGYUAQLOLFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)pyrrolidin-2-one
• Synonyms: 1-{3-[2-(2-chlorobenzyl)-4-morpholinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4579178
• LogD (pH = 7.4): 1.4579179
• Log P: 1.4579179
• Molar Refractivity: 92.4713 cm^3
• Polarizability: 35.98055 Å^3
• Polar Surface Area: 49.85 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: 2.38
• LOG S: -1.81
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5