ethyl 2-(2-chloroacetamido)-4-methyl-5-phenylthiophene-3-carboxylate

• ChemBase编号: 232829
• 分子式: C16H16ClNO3S
• 平均质量: 337.82114
• 单一同位素质量: 337.05394206
• SMILES: c1(c(c(c(s1)c1ccccc1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)c1ccccc1
• InChI: InChI=1S/C16H16ClNO3S/c1-3-21-16(20)13-10(2)14(11-7-5-4-6-8-11)22-15(13)18-12(19)9-17/h4-8H,3,9H2,1-2H3,(H,18,19)
• InChIKey: JRIAVAAJDOINCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-4-methyl-5-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-4-methyl-5-phenylthiophene-3-carboxylate
• 别名: ethyl 2-[(chloroacetyl)amino]-4-methyl-5-phenylthiophene-3-carboxylate

登记号

• MDL号: MFCD04628439
• PubChem SID: 164288739
• PubChem CID: 2410068

理论计算性质

• Acid pKa: 9.954206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.862361
• LogD (pH = 7.4): 4.8612256
• Log P: 4.8623757
• 摩尔折射率: 88.6753 cm^3
• 极化性: 34.689663 Å^3
• 极化表面积: 55.4 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

• 熔点: 106 - 108°C
• 疏水性(logP): 4.772

产品相关信息

• 纯度: 95%