4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 475245
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2CC(Oc3c(CC)cccc3)C2)cc1)NC
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C19H24N2O3S/c1-3-16-6-4-5-7-19(16)24-17-13-21(14-17)12-15-8-10-18(11-9-15)25(22,23)20-2/h4-11,17,20H,3,12-14H2,1-2H3
• InChIKey: KKRKKBVSNQLUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.71882
• LogD (pH = 7.4): 3.2216904
• Log P: 3.2346313
• Molar Refractivity: 99.5509 cm^3
• Polarizability: 39.47622 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.25
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6