2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 522183
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc3c(OCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O2S/c24-19(15-5-6-17-14(13-15)7-12-25-17)22-8-10-23(11-9-22)20-21-16-3-1-2-4-18(16)26-20/h1-6,13H,7-12H2
• InChIKey: BWBBXNAZNQAENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-1-piperazinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7157183
• LogD (pH = 7.4): 3.7161655
• Log P: 3.7161713
• Molar Refractivity: 101.7952 cm^3
• Polarizability: 39.361786 Å^3
• Polar Surface Area: 45.67 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: 2.49
• LOG S: -3.99
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2