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

• ChemBase编号: 26340
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(cc(cc1)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C17H20N2O3S/c1-5-22-17(21)13-11(4)14(23-15(13)18)16(20)19-12-7-6-9(2)8-10(12)3/h6-8H,5,18H2,1-4H3,(H,19,20)
• InChIKey: RGIGVZONEAHWJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01626083
• PubChem SID: 160989647
• PubChem CID: 671085

理论计算性质

• Acid pKa: 11.992502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.865631
• LogD (pH = 7.4): 4.8656206
• Log P: 4.865631
• 摩尔折射率: 94.2392 cm^3
• 极化性: 34.333748 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.623

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%