3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 591493
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(Cc2c(nccc2)N)CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1cccnc1N
• InChI: InChI=1S/C17H21N3O/c1-2-13-6-3-4-8-16(13)21-15-11-20(12-15)10-14-7-5-9-19-17(14)18/h3-9,15H,2,10-12H2,1H3,(H2,18,19)
• InChIKey: RAAHOXVBNOYYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0334876
• LogD (pH = 7.4): 2.924256
• Log P: 2.9527836
• Molar Refractivity: 85.3533 cm^3
• Polarizability: 32.617706 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -2.39
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 5