ethyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 563789
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc(co2)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-2-23-15(22)13-11-24-16(18-13)20-7-9-21(10-8-20)17-19-12-5-3-4-6-14(12)25-17/h3-6,11H,2,7-10H2,1H3
• InChIKey: BVWCIGMYZQNHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.015829
• LogD (pH = 7.4): 4.0162764
• Log P: 3.816282
• Molar Refractivity: 94.1638 cm^3
• Polarizability: 36.4084 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -3.31
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5