4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one

• ChemBase ID: 563214
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-2-18-8-11(7-15(18)20)16(21)19-9-12(10-19)22-14-6-4-3-5-13(14)17/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: XPROXPQHSJZBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one
• IUPAC Traditional name: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one
• Synonyms: 4-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1-ethyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1562725
• LogD (pH = 7.4): 1.1562726
• Log P: 1.1562726
• Molar Refractivity: 82.6629 cm^3
• Polarizability: 32.319782 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -2.67
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4