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

• ChemBase编号: 36832
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1(c(c2c(CCCC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
• InChI: InChI=1S/C14H16N2O3S/c1-2-19-14(18)12-9-5-3-4-6-10(9)20-13(12)16-11(17)7-8-15/h2-7H2,1H3,(H,16,17)
• InChIKey: XSGAVIASOGNJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-[(cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-(2-Cyano-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD02175920
• PubChem SID: 161000139
• PubChem CID: 693169

理论计算性质

• Acid pKa: 8.484008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7021008
• LogD (pH = 7.4): 3.6682224
• Log P: 3.70255
• 摩尔折射率: 76.7043 cm^3
• 极化性: 28.398726 Å^3
• 极化表面积: 79.19 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): 2.706

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%