2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

• ChemBase编号: 26970
• 分子式: C16H21ClN2OS
• 平均质量: 324.86874
• 单一同位素质量: 324.10631198
• SMILES: c1(c(c2c(s1)CC(C(CC)(C)C)CC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(CC)(C)C
• InChI: InChI=1S/C16H21ClN2OS/c1-4-16(2,3)10-5-6-11-12(9-18)15(19-14(20)8-17)21-13(11)7-10/h10H,4-8H2,1-3H3,(H,19,20)
• InChIKey: PEEKNLQAZHHZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• 别名: 2-Chloro-N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]acetamide; 2-Chloro-N-[3-cyano-6-(1,1-dimethyl-propyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-acetamide

登记号

• MDL号: MFCD02853858
• PubChem SID: 160990277
• PubChem CID: 4658497

理论计算性质

• Acid pKa: 10.226495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8987427
• LogD (pH = 7.4): 4.8981357
• Log P: 4.8987503
• 摩尔折射率: 87.8561 cm^3
• 极化性: 33.240887 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100 - 102°C
• 疏水性(logP): 4.792

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%