4-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 461463
• Molecular Formular: C16H15N5O4S
• Molecular Mass: 373.3864
• Monoisotopic Mass: 373.08447499
• SMILES: c1(n(nc(n1)c1ccc(C(=O)N)cc1)C1CS(=O)(=O)CC1)c1nocc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)c1nocc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H15N5O4S/c17-14(22)10-1-3-11(4-2-10)15-18-16(13-5-7-25-20-13)21(19-15)12-6-8-26(23,24)9-12/h1-5,7,12H,6,8-9H2,(H2,17,22)
• InChIKey: VVZSHVVCDQFLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-5-isoxazol-3-yl-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.55384994
• LogD (pH = 7.4): 0.5538509
• Log P: 0.55385095
• Molar Refractivity: 125.3476 cm^3
• Polarizability: 36.52445 Å^3
• Polar Surface Area: 133.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.28
• LOG S: -2.99
• Polar Surface Area: 133.97 Å^2
• Rotatable Bonds: 4