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

• ChemBase编号: 26339
• 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)Nc1ccc(cc1)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-5-7-11(21-3)8-6-10/h5-8H,4,17H2,1-3H3,(H,18,19)
• InChIKey: GMDIHVABFGQCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• 别名: Ethyl 2-amino-5-{[(4-methoxyphenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate; 2-Amino-5-(4-methoxy-phenylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD01151574
• PubChem SID: 160989646
• PubChem CID: 742317

理论计算性质

• Acid pKa: 11.513543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6811166
• LogD (pH = 7.4): 3.6810853
• Log P: 3.681117
• 摩尔折射率: 90.62 cm^3
• 极化性: 33.35735 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

理化性质

• 疏水性(logP): 3.216

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%