ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate

• ChemBase编号: 234477
• 分子式: C18H16ClN3O3S
• 平均质量: 389.85594
• 单一同位素质量: 389.06009007
• SMILES: c1(c(c(c(s1)C(=O)C)C)C(=O)OCC)Nc1nc2c(nc1Cl)cccc2
• Canonical SMILES: CCOC(=O)c1c(Nc2nc3ccccc3nc2Cl)sc(c1C)C(=O)C
• InChI: InChI=1S/C18H16ClN3O3S/c1-4-25-18(24)13-9(2)14(10(3)23)26-17(13)22-16-15(19)20-11-7-5-6-8-12(11)21-16/h5-8H,4H2,1-3H3,(H,21,22)
• InChIKey: MOECWMHKSICLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate
• 别名: ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD05270924
• PubChem SID: 164290387
• PubChem CID: 1872315

理论计算性质

• Acid pKa: 7.031162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.9556227
• LogD (pH = 7.4): 5.4685736
• Log P: 5.9679146
• 摩尔折射率: 100.3839 cm^3
• 极化性: 39.20374 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.561

产品相关信息

• 纯度: 95%