3-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 314243
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C16H18N4O3S/c21-14(11-20-9-10-23-16(20)22)18-5-7-19(8-6-18)15-17-12-3-1-2-4-13(12)24-15/h1-4H,5-11H2
• InChIKey: XMEDNEMHPRVPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.36278
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5454859
• LogD (pH = 7.4): 1.5459329
• Log P: 1.5459386
• Molar Refractivity: 88.7067 cm^3
• Polarizability: 35.019142 Å^3
• Polar Surface Area: 65.98 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: 0.96
• LOG S: -2.55
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3