3-(3-methoxyphenoxy)-1-(3-methylbut-2-en-1-yl)azetidine

• ChemBase ID: 634402
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(CC(Oc2cc(OC)ccc2)C1)CC=C(C)C
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)CC=C(C)C
• InChI: InChI=1S/C15H21NO2/c1-12(2)7-8-16-10-15(11-16)18-14-6-4-5-13(9-14)17-3/h4-7,9,15H,8,10-11H2,1-3H3
• InChIKey: PPOWZPUOSRGXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxy)-1-(3-methylbut-2-en-1-yl)azetidine
• IUPAC Traditional name: 3-(3-methoxyphenoxy)-1-(3-methylbut-2-en-1-yl)azetidine
• Synonyms: 3-(3-methoxyphenoxy)-1-(3-methyl-2-buten-1-yl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8624095
• LogD (pH = 7.4): 2.8715737
• Log P: 2.9260361
• Molar Refractivity: 73.8229 cm^3
• Polarizability: 28.820406 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -2.76
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5