1-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase ID: 861192
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-2-16-8-5-6-9-18(16)25-17-14-22(15-17)20(24)11-13-21-12-7-3-4-10-19(21)23/h5-6,8-9,17H,2-4,7,10-15H2,1H3
• InChIKey: ZYZNWWDXJSKVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC Traditional name: 1-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}azepan-2-one
• Synonyms: 1-{3-[3-(2-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3788912
• LogD (pH = 7.4): 2.3788915
• Log P: 2.3788915
• Molar Refractivity: 96.6518 cm^3
• Polarizability: 37.67209 Å^3
• Polar Surface Area: 49.85 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: 2.83
• LOG S: -4.13
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6