2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methylphenol

• ChemBase ID: 483777
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C19H21NO3/c1-3-14-6-4-5-7-18(14)23-15-11-20(12-15)19(22)16-10-13(2)8-9-17(16)21/h4-10,15,21H,3,11-12H2,1-2H3
• InChIKey: ZTWJXNMWBJKSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.61
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.18

JChem

• Molar Refractivity: 89.8475 cm^3
• Polarizability: 34.20123 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.527156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.620971
• LogD (pH = 7.4): 4.5903416
• Log P: 4.621376