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

• ChemBase编号: 26864
• 分子式: C12H13ClN2OS
• 平均质量: 268.76242
• 单一同位素质量: 268.04371173
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCC(C2)C
• InChI: InChI=1S/C12H13ClN2OS/c1-7-2-3-8-9(6-14)12(15-11(16)5-13)17-10(8)4-7/h7H,2-5H2,1H3,(H,15,16)
• InChIKey: LVZDTXOTROOIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01067832
• PubChem SID: 160990171
• PubChem CID: 3114324

理论计算性质

• Acid pKa: 10.227266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.422539
• LogD (pH = 7.4): 3.4219332
• Log P: 3.4225469
• 摩尔折射率: 69.6304 cm^3
• 极化性: 25.91844 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.936

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%