3-(1,3-benzothiazol-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 587198
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c23-18(8-7-17-20-14-4-1-2-6-16(14)26-17)21-9-11-22(12-10-21)19(24)15-5-3-13-25-15/h1-6,13H,7-12H2
• InChIKey: HJOZOTOOOKAWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{3-[4-(2-furoyl)piperazin-1-yl]-3-oxopropyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6901402
• LogD (pH = 7.4): 1.6902424
• Log P: 1.6902437
• Molar Refractivity: 97.461 cm^3
• Polarizability: 38.30901 Å^3
• Polar Surface Area: 66.65 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.77
• Polar Surface Area: 66.65 Å^2