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

• ChemBase ID: 583669
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: S1(=O)(=O)NC(c2n(c3c(OC)cccc3)ncn2)Cc2c1cccc2
• Canonical SMILES: COc1ccccc1n1ncnc1C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C17H16N4O3S/c1-24-15-8-4-3-7-14(15)21-17(18-11-19-21)13-10-12-6-2-5-9-16(12)25(22,23)20-13/h2-9,11,13,20H,10H2,1H3
• InChIKey: OLHHJYYBXQYLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.035653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0940397
• LogD (pH = 7.4): 2.0931752
• Log P: 2.0940647
• Molar Refractivity: 94.1061 cm^3
• Polarizability: 36.872627 Å^3
• Polar Surface Area: 86.11 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: 2.22
• LOG S: -3.69
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 3