2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase编号: 821599
• 分子式: C15H18FNO3S
• 平均质量: 311.3717232
• 单一同位素质量: 311.09914266
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)CC1C=CS(=O)(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO3S/c1-2-17(10-12-3-5-14(16)6-4-12)15(18)9-13-7-8-21(19,20)11-13/h3-8,13H,2,9-11H2,1H3
• InChIKey: UGLYMYXTMNLDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-ethyl-N-(4-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.786751
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85035956
• LogD (pH = 7.4): 0.8503597
• Log P: 0.85035974
• 摩尔折射率: 79.8597 cm^3
• 极化性: 31.021479 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.33
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5