2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 424258
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CC(C1)OCc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O3S/c22-18(12-21-19(23)16-8-4-5-9-17(16)25-21)20-10-15(11-20)24-13-14-6-2-1-3-7-14/h1-9,15H,10-13H2
• InChIKey: OWBBCRYAAQYBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9763155
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2657409
• LogD (pH = 7.4): 2.2657409
• Log P: 2.2657409
• Molar Refractivity: 95.4627 cm^3
• Polarizability: 37.289284 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.13
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5