N-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase ID: 662260
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: N1(C(=O)C(NS(=O)(=O)C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-4-12-7-5-6-8-14(12)21-13-9-17(10-13)15(18)11(2)16-22(3,19)20/h5-8,11,13,16H,4,9-10H2,1-3H3
• InChIKey: SXVSGNXUOQUVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• Synonyms: N-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.136083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8658565
• LogD (pH = 7.4): 0.86515963
• Log P: 0.8658654
• Molar Refractivity: 83.0533 cm^3
• Polarizability: 33.338715 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.71
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5