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

• ChemBase ID: 693870
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C21H19N3O2S/c1-14-12-16-13-15(6-7-18(16)26-14)21(25)24-10-8-23(9-11-24)20-17-4-2-3-5-19(17)27-22-20/h2-7,12-13H,8-11H2,1H3
• InChIKey: HMBSGUBCICVLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• IUPAC Traditional name: 3-[4-(2-methyl-1-benzofuran-5-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• Synonyms: 3-{4-[(2-methyl-1-benzofuran-5-yl)carbonyl]-1-piperazinyl}-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.027181
• LogD (pH = 7.4): 4.0278087
• Log P: 4.027817
• Molar Refractivity: 107.958 cm^3
• Polarizability: 41.958874 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: 2.85
• LOG S: -5.5
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 2