2-(azocan-1-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 768703
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CN2CCCCCCC2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-23-16-8-7-9-17(12-16)24-18-13-21(14-18)19(22)15-20-10-5-3-2-4-6-11-20/h7-9,12,18H,2-6,10-11,13-15H2,1H3
• InChIKey: SFLYZYZSQDYICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(azocan-1-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
• Synonyms: 1-{2-[3-(3-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42618105
• LogD (pH = 7.4): 1.3301926
• Log P: 2.4226863
• Molar Refractivity: 93.7489 cm^3
• Polarizability: 36.898186 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.34
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5