methyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase编号: 36866
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(c(c2c(CCCCCC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C15H18N2O3S/c1-20-15(19)13-10-6-4-2-3-5-7-11(10)21-14(13)17-12(18)8-9-16/h2-8H2,1H3,(H,17,18)
• InChIKey: IHJPOGIUUOWECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• 别名: Methyl 2-[(cyanoacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD01356585
• PubChem SID: 161000173
• PubChem CID: 17386160

理论计算性质

• Acid pKa: 10.046752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2348676
• LogD (pH = 7.4): 4.2339497
• Log P: 4.2348795
• 摩尔折射率: 81.1577 cm^3
• 极化性: 30.225918 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