N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 614635
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc3nn[nH]c3cc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nn[nH]2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H16N4O3S/c1-2-17(10-5-6-21(19,20)8-10)13(18)9-3-4-11-12(7-9)15-16-14-11/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,15,16)
• InChIKey: FSQQGOOQEMYDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26466945
• LogD (pH = 7.4): -0.32536137
• Log P: -0.26383382
• Molar Refractivity: 78.2295 cm^3
• Polarizability: 31.137878 Å^3
• Polar Surface Area: 96.02 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: -0.59
• LOG S: -2.25
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3