methyl 2-(2-chloroacetamido)-4-ethyl-5-methylthiophene-3-carboxylate

• ChemBase编号: 26871
• 分子式: C11H14ClNO3S
• 平均质量: 275.75176
• 单一同位素质量: 275.03829199
• SMILES: c1(c(c(c(s1)C)CC)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)CC)C
• InChI: InChI=1S/C11H14ClNO3S/c1-4-7-6(2)17-10(13-8(14)5-12)9(7)11(15)16-3/h4-5H2,1-3H3,(H,13,14)
• InChIKey: FXKSBBGLAJEBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloroacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloroacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• 别名: Methyl 2-[(chloroacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD03377626
• PubChem SID: 160990178
• PubChem CID: 4179362

理论计算性质

• Acid pKa: 10.043698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.952054
• LogD (pH = 7.4): 3.9511294
• Log P: 3.9520657
• 摩尔折射率: 68.6637 cm^3
• 极化性: 25.634039 Å^3
• 极化表面积: 55.4 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