N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(5-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 845382
• 分子式: C13H14FNO3S
• 平均质量: 283.3185632
• 单一同位素质量: 283.06784253
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1c(ccc(c1)F)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H14FNO3S/c1-9-2-3-11(14)6-10(9)7-13(16)15-12-4-5-19(17,18)8-12/h2-6,12H,7-8H2,1H3,(H,15,16)
• InChIKey: RFBYFCKRGROKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(5-fluoro-2-methylphenyl)acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.769011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7800992
• LogD (pH = 7.4): 0.7800976
• Log P: 0.7800993
• 摩尔折射率: 69.8032 cm^3
• 极化性: 27.292097 Å^3
• 极化表面积: 63.24 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -1.45
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 3