1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methoxybutan-1-one

• ChemBase ID: 686058
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1(C(=O)C(OC)CC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCC(C(=O)N1CC(C1)Oc1ccccc1CC)OC
• InChI: InChI=1S/C16H23NO3/c1-4-12-8-6-7-9-15(12)20-13-10-17(11-13)16(18)14(5-2)19-3/h6-9,13-14H,4-5,10-11H2,1-3H3
• InChIKey: VIVGXWNMTCBFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methoxybutan-1-one
• IUPAC Traditional name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methoxybutan-1-one
• Synonyms: 3-(2-ethylphenoxy)-1-(2-methoxybutanoyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8245106
• LogD (pH = 7.4): 2.8245106
• Log P: 2.8245106
• Molar Refractivity: 77.6262 cm^3
• Polarizability: 30.515451 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: 2.73
• LOG S: -3.56
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6