2-[4-(1-benzofuran-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 567593
• Molecular Formular: C20H17N3O2S
• Molecular Mass: 363.43288
• Monoisotopic Mass: 363.1041478
• SMILES: c1(C(=O)N2CCN(c3nc4c(s3)cccc4)CC2)coc2c1cccc2
• Canonical SMILES: O=C(c1coc2c1cccc2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H17N3O2S/c24-19(15-13-25-17-7-3-1-5-14(15)17)22-9-11-23(12-10-22)20-21-16-6-2-4-8-18(16)26-20/h1-8,13H,9-12H2
• InChIKey: OIXJGDXKELWWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzofuran-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(1-benzofuran-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(1-benzofuran-3-ylcarbonyl)-1-piperazinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9926245
• LogD (pH = 7.4): 3.9930718
• Log P: 3.9930773
• Molar Refractivity: 100.8635 cm^3
• Polarizability: 40.199757 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -5.02
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2