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

• ChemBase编号: 36847
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(c(c(c(C(=O)N(CC)CC)s1)C)C#N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C#N)C)C(=O)N(CC)CC
• InChI: InChI=1S/C14H16N4O2S/c1-4-18(5-2)14(20)12-9(3)10(8-16)13(21-12)17-11(19)6-7-15/h4-6H2,1-3H3,(H,17,19)
• InChIKey: VBGUBNMLZTVULW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01358310
• PubChem SID: 161000154
• PubChem CID: 4489302

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 9.957107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6211222
• LogD (pH = 7.4): 1.6199933
• Log P: 1.6211368
• 摩尔折射率: 81.426 cm^3
• 极化性: 29.464722 Å^3
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 5

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false