3-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase ID: 831830
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S1(=O)(=O)NC(c2nc(nn2CC)c2oc(cc2)C)Cc2c1cccc2
• Canonical SMILES: CCn1nc(nc1C1Cc2ccccc2S(=O)(=O)N1)c1ccc(o1)C
• InChI: InChI=1S/C17H18N4O3S/c1-3-21-17(18-16(19-21)14-9-8-11(2)24-14)13-10-12-6-4-5-7-15(12)25(22,23)20-13/h4-9,13,20H,3,10H2,1-2H3
• InChIKey: KDDNTUWPBPEXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC Traditional name: 3-[2-ethyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• Synonyms: 3-[1-ethyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5951385
• LogD (pH = 7.4): 2.5910718
• Log P: 2.5951917
• Molar Refractivity: 115.8849 cm^3
• Polarizability: 36.62316 Å^3
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.81
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 3