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

• ChemBase ID: 550888
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC)CC(C1)OCc1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-2-18-9-14(8-16(18)20)17(21)19-10-15(11-19)22-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
• InChIKey: QWWVEZBZYQNWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5856759
• LogD (pH = 7.4): 0.58567595
• Log P: 0.58567595
• Molar Refractivity: 82.962 cm^3
• Polarizability: 32.242794 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: 1.05
• LOG S: -2.3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5