2-(2H-1,2,3-benzotriazol-2-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]acetamide

• ChemBase编号: 780351
• 分子式: C12H14N4O4S
• 平均质量: 310.32896
• 单一同位素质量: 310.07357595
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Cn1nc2c(n1)cccc2
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C12H14N4O4S/c17-11-7-21(19,20)6-10(11)13-12(18)5-16-14-8-3-1-2-4-9(8)15-16/h1-4,10-11,17H,5-7H2,(H,13,18)/t10-,11-/m1/s1
• InChIKey: QPQJEBIDBHURDO-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.426851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5289116
• LogD (pH = 7.4): -1.5289148
• Log P: -1.5289111
• 摩尔折射率: 83.6342 cm^3
• 极化性: 30.17063 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.93
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 3