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

• ChemBase编号: 36836
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1(c(NC(=O)CC#N)sc2c1CCCCC2)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C14H16N2O3S/c1-19-14(18)12-9-5-3-2-4-6-10(9)20-13(12)16-11(17)7-8-15/h2-7H2,1H3,(H,16,17)
• InChIKey: VXTWHMRKEIXPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03385860
• PubChem SID: 161000143
• PubChem CID: 5099554

理论计算性质

• Acid pKa: 10.046752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.790299
• LogD (pH = 7.4): 3.7893808
• Log P: 3.7903106
• 摩尔折射率: 76.5567 cm^3
• 极化性: 28.398714 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4
• 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