ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase编号: 26341
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(OC)cccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-7-5-6-8-11(10)21-3/h5-8H,4,17H2,1-3H3,(H,18,19)
• InChIKey: JEZBCBFVAXJLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• 别名: Ethyl 2-amino-5-{[(2-methoxyphenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD01151685
• PubChem SID: 160989648
• PubChem CID: 709464

理论计算性质

• Acid pKa: 10.871516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6811154
• LogD (pH = 7.4): 3.6809778
• Log P: 3.681117
• 摩尔折射率: 90.62 cm^3
• 极化性: 33.359386 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 6
• 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