ethyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 54781
• 分子式: C13H14F3NO3S
• 平均质量: 321.3153696
• 单一同位素质量: 321.06464897
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1c(sc2c1CCCC2)NC(=O)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3S/c1-2-20-11(18)9-7-5-3-4-6-8(7)21-10(9)17-12(19)13(14,15)16/h2-6H2,1H3,(H,17,19)
• InChIKey: HLLYMVAOPJHCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; ethyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• MDL号: MFCD00411677
• PubChem SID: 162059544
• PubChem CID: 736758

理论计算性质

• Acid pKa: 8.815368
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.884502
• LogD (pH = 7.4): 4.8691564
• Log P: 4.8847013
• 摩尔折射率: 72.3911 cm^3
• 极化性: 26.21923 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.543

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%