2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 443649
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCCOCC1
• Canonical SMILES: O=C(N1CCCOCC1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C14H16N2O3S/c17-13(15-6-3-8-19-9-7-15)10-16-14(18)11-4-1-2-5-12(11)20-16/h1-2,4-5H,3,6-10H2
• InChIKey: MTKYGESDWSPCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2-benzothiazol-3-one
• Synonyms: 2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.004856
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54146045
• LogD (pH = 7.4): 0.54146045
• Log P: 0.54146045
• Molar Refractivity: 76.0453 cm^3
• Polarizability: 29.572773 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: -2.42
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 2