N-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase ID: 495144
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(C1)Oc1c(CC)cccc1)C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N2O4S/c1-4-13-7-5-6-8-15(13)22-14-11-18(12-14)16(19)9-10-17(2)23(3,20)21/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: DPDKHWZWMCUGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{3-[3-(2-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• Synonyms: N-{3-[3-(2-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7577899
• LogD (pH = 7.4): 0.75778997
• Log P: 0.75778997
• Molar Refractivity: 88.1555 cm^3
• Polarizability: 35.17176 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.32
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6