1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 451591
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: N1(C(=O)Cc2cc(SC)ccc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H21NO3S/c1-22-17-8-3-4-9-18(17)23-15-12-20(13-15)19(21)11-14-6-5-7-16(10-14)24-2/h3-10,15H,11-13H2,1-2H3
• InChIKey: VQPBAROWYBTKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethanone
• Synonyms: 3-(2-methoxyphenoxy)-1-{[3-(methylthio)phenyl]acetyl}azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2542412
• LogD (pH = 7.4): 3.2542412
• Log P: 3.2542412
• Molar Refractivity: 96.4567 cm^3
• Polarizability: 37.685936 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.29
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6