4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 679553
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-2-17-7-3-4-8-20(17)28-19-14-25(15-19)22(27)18-10-21(26)24(13-18)12-16-6-5-9-23-11-16/h3-9,11,18-19H,2,10,12-15H2,1H3
• InChIKey: NVBLZWJHDZKAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5879364
• LogD (pH = 7.4): 1.6592011
• Log P: 1.6602107
• Molar Refractivity: 105.2074 cm^3
• Polarizability: 40.841206 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -1.9
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6