2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 792547
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N2O4S/c1-24-16-7-4-12-25-19(16)8-10-20(11-9-19)17(22)13-21-18(23)14-5-2-3-6-15(14)26-21/h2-3,5-6,16H,4,7-13H2,1H3
• InChIKey: JSJINEFIHFXZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-benzothiazol-3-one
• Synonyms: 2-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.026203
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0035449
• LogD (pH = 7.4): 1.0035449
• Log P: 1.0035449
• Molar Refractivity: 98.7252 cm^3
• Polarizability: 38.745403 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.7
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3