N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 443391
• 分子式: C14H16F3NO4S
• 平均质量: 351.3413496
• 单一同位素质量: 351.07521366
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)OC)NC(=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO4S/c1-22-12-8-23(20,21)7-11(12)18-13(19)6-9-3-2-4-10(5-9)14(15,16)17/h2-5,11-12H,6-8H2,1H3,(H,18,19)/t11-,12-/m1/s1
• InChIKey: RMDZDKWUMQWNPM-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.631068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63849115
• LogD (pH = 7.4): 0.63846886
• Log P: 0.63849145
• 摩尔折射率: 76.0439 cm^3
• 极化性: 29.885658 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.8
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5