2-(4-chlorophenyl)-2-hydroxy-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 594281
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: N1(C(=O)C(c2ccc(cc2)Cl)O)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C18H18ClNO4/c1-23-14-3-2-4-15(9-14)24-16-10-20(11-16)18(22)17(21)12-5-7-13(19)8-6-12/h2-9,16-17,21H,10-11H2,1H3
• InChIKey: JZQZYPWSTLZLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-hydroxy-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-hydroxy-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
• Synonyms: 1-(4-chlorophenyl)-2-[3-(3-methoxyphenoxy)-1-azetidinyl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 35.31299 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.410061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5149102
• LogD (pH = 7.4): 2.5149062
• Log P: 2.5149102
• Molar Refractivity: 89.8408 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.87