ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H-cyclonona[b]thiophene-3-carboxylate

• ChemBase编号: 26661
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: c1(c(sc2c1CCCCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCCCC2
• InChI: InChI=1S/C14H21NO2S/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11(10)18-13(12)15/h2-9,15H2,1H3
• InChIKey: RXTAXYUBDXFEKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03075348
• PubChem SID: 160989968
• PubChem CID: 843019

理论计算性质

• Acid pKa: 18.617496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0194426
• LogD (pH = 7.4): 5.0194426
• Log P: 5.0194426
• 摩尔折射率: 75.0213 cm^3
• 极化性: 28.40279 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