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

• ChemBase ID: 494724
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O2/c1-14-6-5-7-15(2)19(14)24-18-12-22(13-18)20(23)16-8-10-17(11-9-16)21(3)4/h5-11,18H,12-13H2,1-4H3
• InChIKey: PUYHLTYGJYVVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9344718
• LogD (pH = 7.4): 3.9383667
• Log P: 3.9384167
• Molar Refractivity: 97.6942 cm^3
• Polarizability: 36.58008 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -4.18
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4