4-{4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 570344
• Molecular Formular: C21H24FNO3
• Molecular Mass: 357.4185632
• Monoisotopic Mass: 357.17402185
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C21H24FNO3/c1-21(2,25)12-11-15-7-9-16(10-8-15)20(24)23-13-17(14-23)26-19-6-4-3-5-18(19)22/h3-10,17,25H,11-14H2,1-2H3
• InChIKey: GSCBAFMVHOSBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(4-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.6092637
• LogD (pH = 7.4): 3.6092637
• Log P: 3.6092637
• Molar Refractivity: 98.6285 cm^3
• Polarizability: 37.64122 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.385124
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.08
• LOG S: -3.58
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3