ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase编号: 26336
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: c1(c(c(c(s1)N)C(=O)OCC)C)C(=O)N(CC)CC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)N(CC)CC
• InChI: InChI=1S/C13H20N2O3S/c1-5-15(6-2)12(16)10-8(4)9(11(14)19-10)13(17)18-7-3/h5-7,14H2,1-4H3
• InChIKey: CQFLXLZREFAIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• 别名: Ethyl 2-amino-5-[(diethylamino)carbonyl]-4-methylthiophene-3-carboxylate; 2-Amino-5-diethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

登记号

• CAS号: 329082-04-4
• MDL号: MFCD01114980
• PubChem SID: 160989643
• PubChem CID: 671084

理论计算性质

• Acid pKa: 16.529606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7585118
• LogD (pH = 7.4): 2.7585118
• Log P: 2.7585118
• 摩尔折射率: 76.9923 cm^3
• 极化性: 28.436537 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.599

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%