2-(oxan-2-ylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 713140
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: n1(c(=O)c2c(s1)cccc2)CC1OCCCC1
• Canonical SMILES: O=c1n(CC2CCCCO2)sc2c1cccc2
• InChI: InChI=1S/C13H15NO2S/c15-13-11-6-1-2-7-12(11)17-14(13)9-10-5-3-4-8-16-10/h1-2,6-7,10H,3-5,8-9H2
• InChIKey: LGUUAXKCOSSBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-ylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-(oxan-2-ylmethyl)-1,2-benzothiazol-3-one
• Synonyms: 2-(tetrahydro-2H-pyran-2-ylmethyl)-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.444766
• LogD (pH = 7.4): 2.444766
• Log P: 2.444766
• Molar Refractivity: 67.2609 cm^3
• Polarizability: 26.486118 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.11
• LOG S: -2.82
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2