2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylacetamide

• ChemBase编号: 378598
• 分子式: C13H16FNO5S
• 平均质量: 317.3332432
• 单一同位素质量: 317.07332184
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C(=O)COc1ccc(F)cc1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C13H16FNO5S/c1-15(11-7-21(18,19)8-12(11)16)13(17)6-20-10-4-2-9(14)3-5-10/h2-5,11-12,16H,6-8H2,1H3/t11-,12-/m1/s1
• InChIKey: MIRDGOWNQFFNMG-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83354175
• LogD (pH = 7.4): -0.833542
• Log P: -0.83354175
• 摩尔折射率: 71.6723 cm^3
• 极化性: 29.03507 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -0.69
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4