1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 866118
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)CC(n2cncc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CC(n1cncc1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-15-6-4-5-7-17(15)23-16-11-21(12-16)18(22)10-14(2)20-9-8-19-13-20/h4-9,13-14,16H,3,10-12H2,1-2H3
• InChIKey: PXWCLMRRGIFZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(imidazol-1-yl)butan-1-one
• Synonyms: 1-{3-[3-(2-ethylphenoxy)-1-azetidinyl]-1-methyl-3-oxopropyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8114392
• LogD (pH = 7.4): 2.2759976
• Log P: 2.3407142
• Molar Refractivity: 88.6235 cm^3
• Polarizability: 34.389133 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -3.39
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6