1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(methylamino)-2-phenylethan-1-one

• ChemBase ID: 595283
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: N1(C(=O)C(c2ccccc2)NC)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: CNC(C(=O)N1CC(C1)Oc1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C18H19ClN2O2/c1-20-17(13-7-3-2-4-8-13)18(22)21-11-14(12-21)23-16-10-6-5-9-15(16)19/h2-10,14,17,20H,11-12H2,1H3
• InChIKey: OKIIQNRDAUYLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(methylamino)-2-phenylethan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(methylamino)-2-phenylethanone
• Synonyms: 2-[3-(2-chlorophenoxy)-1-azetidinyl]-N-methyl-2-oxo-1-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3571245
• LogD (pH = 7.4): 2.079108
• Log P: 2.9982803
• Molar Refractivity: 89.8097 cm^3
• Polarizability: 35.533207 Å^3
• Polar Surface Area: 41.57 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: 3.14
• LOG S: -4.29
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5