ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate

• ChemBase编号: 26500
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C17H27NO2S/c1-2-20-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14(13)21-16(15)18/h2-12,18H2,1H3
• InChIKey: UPRNBYHQTZQOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate
• 别名: Ethyl 2-amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD01114985
• PubChem SID: 160989807
• PubChem CID: 4565366

理论计算性质

• Acid pKa: 18.617496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.3531485
• LogD (pH = 7.4): 6.3531485
• Log P: 6.3531485
• 摩尔折射率: 88.8243 cm^3
• 极化性: 33.916687 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 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