1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 697670
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: N1(C(=O)CCN2OCCCC2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)CCN1CCCCO1
• InChI: InChI=1S/C16H21FN2O3/c17-14-5-1-2-6-15(14)22-13-11-18(12-13)16(20)7-9-19-8-3-4-10-21-19/h1-2,5-6,13H,3-4,7-12H2
• InChIKey: DQAARWGJKBMYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: 2-{3-[3-(2-fluorophenoxy)azetidin-1-yl]-3-oxopropyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.238676
• LogD (pH = 7.4): 1.2394217
• Log P: 1.2394311
• Molar Refractivity: 79.3507 cm^3
• Polarizability: 31.098774 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: 1.05
• LOG S: -2.35
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5