2-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 790441
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-11-18-16(24-19-11)13-7-4-5-9-20(13)15(22)10-21-17(23)12-6-2-3-8-14(12)25-21/h2-3,6,8,13H,4-5,7,9-10H2,1H3
• InChIKey: YTFWUCSSOKDIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911179
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.999029
• LogD (pH = 7.4): 1.999029
• Log P: 1.999029
• Molar Refractivity: 93.1728 cm^3
• Polarizability: 35.38358 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.08
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 3