ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 58384
• 分子式: C13H17NO3S
• 平均质量: 267.34398
• 单一同位素质量: 267.09291441
• SMILES: C1CCc2c(C1)c(c(s2)NC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C)sc2c1CCCC2
• InChI: InChI=1S/C13H17NO3S/c1-3-17-13(16)11-9-6-4-5-7-10(9)18-12(11)14-8(2)15/h3-7H2,1-2H3,(H,14,15)
• InChIKey: MYGDFSFTVVUJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• CAS号: 5919-29-9
• MDL号: MFCD00087275
• PubChem SID: 162063147
• PubChem CID: 98682

理论计算性质

• Acid pKa: 10.348253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7523668
• LogD (pH = 7.4): 3.751908
• Log P: 3.7523727
• 摩尔折射率: 71.3809 cm^3
• 极化性: 26.680382 Å^3
• 极化表面积: 55.4 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

• 疏水性(logP): 3.434

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%