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

• ChemBase编号: 26319
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCC(C2)C(CC)(C)C
• InChI: InChI=1S/C15H23NO2S/c1-5-15(2,3)9-6-7-10-11(8-9)19-13(16)12(10)14(17)18-4/h9H,5-8,16H2,1-4H3
• InChIKey: LPKSLOJMDBPGDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01335810
• PubChem SID: 160989626
• PubChem CID: 2756417

理论计算性质

• Acid pKa: 18.595566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.092151
• LogD (pH = 7.4): 5.092151
• Log P: 5.092151
• 摩尔折射率: 79.244 cm^3
• 极化性: 30.239777 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4
• 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