4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 531875
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: N1(CC(=O)N2C(c3noc(c3)C)CCCC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-13-10-14(20-25-13)15-6-4-5-9-21(15)18(23)11-22-16-7-2-3-8-17(16)26-12-19(22)24/h2-3,7-8,10,15H,4-6,9,11-12H2,1H3
• InChIKey: HLBPTHFFCWDRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• Synonyms: 4-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.185623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6440004
• LogD (pH = 7.4): 1.6440015
• Log P: 1.6440015
• Molar Refractivity: 100.6539 cm^3
• Polarizability: 38.26498 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.8
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3