1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one

• ChemBase ID: 338437
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)CC2CN(C(C)C)CCO2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H25ClN2O3/c1-13(2)20-7-8-23-14(10-20)9-18(22)21-11-15(12-21)24-17-6-4-3-5-16(17)19/h3-6,13-15H,7-12H2,1-2H3
• InChIKey: GLLKFPGJAIVIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(4-isopropylmorpholin-2-yl)ethanone
• Synonyms: 2-{2-[3-(2-chlorophenoxy)-1-azetidinyl]-2-oxoethyl}-4-isopropylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33908334
• LogD (pH = 7.4): 1.9618381
• Log P: 2.296561
• Molar Refractivity: 93.358 cm^3
• Polarizability: 36.97812 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: 2.08
• LOG S: -3.55
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5