1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 707362
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)CCCn2cncc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCCn1cncc1
• InChI: InChI=1S/C18H23N3O2/c1-14-5-3-6-15(2)18(14)23-16-11-21(12-16)17(22)7-4-9-20-10-8-19-13-20/h3,5-6,8,10,13,16H,4,7,9,11-12H2,1-2H3
• InChIKey: NYJPIFUQCDLKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• Synonyms: 1-{4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-oxobutyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7487887
• LogD (pH = 7.4): 2.2129548
• Log P: 2.2816532
• Molar Refractivity: 89.3999 cm^3
• Polarizability: 34.31424 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: 2.03
• LOG S: -3.22
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6