N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 827431
• 分子式: C14H15NO4S2
• 平均质量: 325.4032
• 单一同位素质量: 325.04424997
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2sc3c(c2)cccc3)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C14H15NO4S2/c1-15(10-7-21(18,19)8-11(10)16)14(17)13-6-9-4-2-3-5-12(9)20-13/h2-6,10-11,16H,7-8H2,1H3/t10-,11-/m1/s1
• InChIKey: DDYZHENAPCBXJB-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36949137
• LogD (pH = 7.4): 0.36949116
• Log P: 0.3694914
• 摩尔折射率: 79.2885 cm^3
• 极化性: 32.657894 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.27
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2