4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 532157
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21NO3/c1-12-5-4-6-13(2)18(12)23-16-10-20(11-16)19(22)15-7-8-17(21)14(3)9-15/h4-9,16,21H,10-11H2,1-3H3
• InChIKey: BAQRDKGUQINDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylphenol
• Synonyms: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.824987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0400248
• LogD (pH = 7.4): 4.0243044
• Log P: 4.040229
• Molar Refractivity: 90.2877 cm^3
• Polarizability: 34.124657 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.23
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3