3-(2-methoxyphenoxy)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidine

• ChemBase ID: 771462
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: s1c(ccc1CN1CC(Oc2c(OC)cccc2)C1)C1OCCC1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H23NO3S/c1-21-16-5-2-3-6-17(16)23-14-11-20(12-14)13-15-8-9-19(24-15)18-7-4-10-22-18/h2-3,5-6,8-9,14,18H,4,7,10-13H2,1H3
• InChIKey: USWTYPXKYBGQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidine
• IUPAC Traditional name: 3-(2-methoxyphenoxy)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidine
• Synonyms: 3-(2-methoxyphenoxy)-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8288875
• LogD (pH = 7.4): 3.6440835
• Log P: 3.675925
• Molar Refractivity: 94.7696 cm^3
• Polarizability: 37.262043 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -2.91
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6