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

• ChemBase编号: 26880
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: c1(c(c2c(s1)CCCCCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C14H18ClNO3S/c1-19-14(18)12-9-6-4-2-3-5-7-10(9)20-13(12)16-11(17)8-15/h2-8H2,1H3,(H,16,17)
• InChIKey: FSHHPVBXDIYBKG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02854112
• PubChem SID: 160990187
• PubChem CID: 4172647

理论计算性质

• Acid pKa: 10.032585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.822034
• LogD (pH = 7.4): 4.8210855
• Log P: 4.822046
• 摩尔折射率: 80.5875 cm^3
• 极化性: 30.394836 Å^3
• 极化表面积: 55.4 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