ethyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase编号: 36913
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(c(c2c(CCCCC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2
• InChI: InChI=1S/C15H18N2O3S/c1-2-20-15(19)13-10-6-4-3-5-7-11(10)21-14(13)17-12(18)8-9-16/h2-8H2,1H3,(H,17,18)
• InChIKey: WNQIOHHXJIZPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• 别名: Ethyl 2-[(cyanoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD04060005
• PubChem SID: 161000220
• PubChem CID: 17372405

理论计算性质

• Acid pKa: 10.046099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.147107
• LogD (pH = 7.4): 4.1461873
• Log P: 4.1471186
• 摩尔折射率: 81.3053 cm^3
• 极化性: 30.225931 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false