3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase ID: 576033
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C(=O)CCc2c(onc2C)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-12-6-5-7-13(2)19(12)23-16-10-21(11-16)18(22)9-8-17-14(3)20-24-15(17)4/h5-7,16H,8-11H2,1-4H3
• InChIKey: MQRKCRREQIGBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one
• Synonyms: 4-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-3-oxopropyl}-3,5-dimethylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9505298
• LogD (pH = 7.4): 2.950583
• Log P: 2.9505837
• Molar Refractivity: 93.1012 cm^3
• Polarizability: 35.17345 Å^3
• Polar Surface Area: 55.57 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: 2.94
• LOG S: -4.11
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5