3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 759003
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nsc2c1cccc2)N1CCN(CCC(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c24-18(20-14-15-4-3-13-25-15)7-8-22-9-11-23(12-10-22)19-16-5-1-2-6-17(16)26-21-19/h1-6,13H,7-12,14H2,(H,20,24)
• InChIKey: FMMCWQJMAGKMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44587496
• LogD (pH = 7.4): 2.110026
• Log P: 2.5045123
• Molar Refractivity: 103.5319 cm^3
• Polarizability: 39.945324 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.95
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6