3-{4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}-1,2-benzothiazole

• ChemBase ID: 719846
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(C(=O)N2CCN(c3nsc4c3cccc4)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)c1nsc2c1cccc2)C
• InChI: InChI=1S/C19H22N4O2S/c1-13(2)11-14-12-16(25-20-14)19(24)23-9-7-22(8-10-23)18-15-5-3-4-6-17(15)26-21-18/h3-6,12-13H,7-11H2,1-2H3
• InChIKey: NSTIVCFVKYDGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5165362
• LogD (pH = 7.4): 3.5171642
• Log P: 3.517172
• Molar Refractivity: 103.6547 cm^3
• Polarizability: 39.10318 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.16
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4