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

• ChemBase编号: 232540
• 分子式: C19H21ClN2O4S
• 平均质量: 408.89904
• 单一同位素质量: 408.09105584
• SMILES: c1(c(c(c(s1)C(=O)Nc1c(cc(cc1)C)C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H21ClN2O4S/c1-5-26-19(25)15-12(4)16(27-18(15)22-14(23)9-20)17(24)21-13-7-6-10(2)8-11(13)3/h6-8H,5,9H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: FBNVGQBCZRVXLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04626504
• PubChem SID: 164288450
• PubChem CID: 3831951

理论计算性质

• Acid pKa: 9.73621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.4695873
• LogD (pH = 7.4): 5.467713
• Log P: 5.469611
• 摩尔折射率: 109.155 cm^3
• 极化性: 39.98422 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 3.7

产品相关信息

• 纯度: 95%