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

• ChemBase编号: 26499
• 分子式: C16H25NO2S
• 平均质量: 295.4402
• 单一同位素质量: 295.16060005
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C16H25NO2S/c1-19-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13(12)20-15(14)17/h2-11,17H2,1H3
• InChIKey: OQGJIDZQAODQGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01922136
• PubChem SID: 160989806
• PubChem CID: 3327312

理论计算性质

• Acid pKa: 18.625128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.9963403
• LogD (pH = 7.4): 5.9963403
• Log P: 5.9963403
• 摩尔折射率: 84.0757 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: 2
• 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