5-(2-chloroacetamido)-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

• ChemBase编号: 27061
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: c1(c(c(c(s1)C(=O)N(CC)CC)C)C#N)NC(=O)CCl
• Canonical SMILES: CCN(C(=O)c1sc(c(c1C)C#N)NC(=O)CCl)CC
• InChI: InChI=1S/C13H16ClN3O2S/c1-4-17(5-2)13(19)11-8(3)9(7-15)12(20-11)16-10(18)6-14/h4-6H2,1-3H3,(H,16,18)
• InChIKey: SWPRIXPIZXWJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloroacetamido)-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
• IUPAC传统名: 5-(2-chloroacetamido)-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
• 别名: 5-[(Chloroacetyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

登记号

• MDL号: MFCD03363526
• PubChem SID: 160990368
• PubChem CID: 4992952

理论计算性质

• Acid pKa: 9.949027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2082884
• LogD (pH = 7.4): 2.2071393
• Log P: 2.2083032
• 摩尔折射率: 80.8558 cm^3
• 极化性: 29.637331 Å^3
• 极化表面积: 73.2 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