1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase ID: 727998
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(=O)C(CC(C)C)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: OC(C(=O)N1CC(C1)Oc1c(C)cccc1C)CC(C)C
• InChI: InChI=1S/C17H25NO3/c1-11(2)8-15(19)17(20)18-9-14(10-18)21-16-12(3)6-5-7-13(16)4/h5-7,11,14-15,19H,8-10H2,1-4H3
• InChIKey: YKDRLXIEHFYGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC Traditional name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylpentan-1-one
• Synonyms: 1-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-methyl-1-oxo-2-pentanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.8
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.9

JChem

• Molar Refractivity: 82.4648 cm^3
• Polarizability: 32.208458 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.162705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9818246
• LogD (pH = 7.4): 2.981824
• Log P: 2.9818246