2-methoxyethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate

• ChemBase编号: 232075
• 分子式: C10H14N2O4S
• 平均质量: 258.29416
• 单一同位素质量: 258.06742794
• SMILES: c1(c(sc(c1C)C(=O)N)N)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(N)sc(c1C)C(=O)N
• InChI: InChI=1S/C10H14N2O4S/c1-5-6(10(14)16-4-3-15-2)9(12)17-7(5)8(11)13/h3-4,12H2,1-2H3,(H2,11,13)
• InChIKey: VPAKSFAYTHVWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• 别名: 2-Amino-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid 2-methoxy-ethyl ester

登记号

• MDL号: MFCD04621685
• PubChem SID: 164287985
• PubChem CID: 2394001

理论计算性质

• Acid pKa: 14.366128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1937604
• LogD (pH = 7.4): 1.1937604
• Log P: 1.1937604
• 摩尔折射率: 63.9966 cm^3
• 极化性: 23.716248 Å^3
• 极化表面积: 104.64 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): 0.461

产品相关信息

• 纯度: 95%