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

• ChemBase编号: 26326
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: c1(c(c(c(s1)N)C(=O)OC)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc(c(c1C)C(=O)OC)N)CC
• InChI: InChI=1S/C12H18N2O3S/c1-5-14(6-2)11(15)9-7(3)8(10(13)18-9)12(16)17-4/h5-6,13H2,1-4H3
• InChIKey: DICZSXYUFPDJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• 别名: Methyl 2-amino-5-[(diethylamino)carbonyl]-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD01114979
• PubChem SID: 160989633
• PubChem CID: 869847

理论计算性质

• Acid pKa: 16.535887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4017038
• LogD (pH = 7.4): 2.4017038
• Log P: 2.4017038
• 摩尔折射率: 72.2437 cm^3
• 极化性: 26.608913 Å^3
• 极化表面积: 72.63 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