2-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholin-3-yl}-N-methylacetamide

• ChemBase ID: 514728
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: C(=O)(N1C(CC(=O)NC)COCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-20-16(22)11-15-12-24-10-9-21(15)17(23)18(7-2-8-18)13-3-5-14(19)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,20,22)
• InChIKey: DCJJULNNUDFMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholin-3-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholin-3-yl}-N-methylacetamide
• Synonyms: 2-(4-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-morpholinyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9082876
• LogD (pH = 7.4): 1.9082878
• Log P: 1.9082878
• Molar Refractivity: 91.9079 cm^3
• Polarizability: 35.97582 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.25
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4