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

• ChemBase ID: 746407
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2c(Cl)cccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O3/c18-14-3-1-2-4-15(14)23-13-9-19(10-13)17(22)11-7-16(21)20(8-11)12-5-6-12/h1-4,11-13H,5-10H2
• InChIKey: WFDFIMJKDUASLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2650292
• LogD (pH = 7.4): 1.2650292
• Log P: 1.2650292
• Molar Refractivity: 85.1255 cm^3
• Polarizability: 33.435947 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: 1.15
• LOG S: -2.62
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4