ethyl 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 26320
• 分子式: C16H25NO2S
• 平均质量: 295.4402
• 单一同位素质量: 295.16060005
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCC(C2)C(CC)(C)C
• InChI: InChI=1S/C16H25NO2S/c1-5-16(3,4)10-7-8-11-12(9-10)20-14(17)13(11)15(18)19-6-2/h10H,5-9,17H2,1-4H3
• InChIKey: FTCNZJDZVHJEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• MDL号: MFCD01335897
• PubChem SID: 160989627
• PubChem CID: 4606121

理论计算性质

• Acid pKa: 18.587952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.448959
• LogD (pH = 7.4): 5.448959
• Log P: 5.448959
• 摩尔折射率: 83.9926 cm^3
• 极化性: 32.0778 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false