2,4-dimethyl 5-(3-chloropropanamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 253185
• 分子式: C12H14ClNO5S
• 平均质量: 319.76126
• 单一同位素质量: 319.02812123
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C12H14ClNO5S/c1-6-8(11(16)18-2)10(14-7(15)4-5-13)20-9(6)12(17)19-3/h4-5H2,1-3H3,(H,14,15)
• InChIKey: VEQUKVQGKYHUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl 5-(3-chloropropanamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-dimethyl 5-(3-chloropropanamido)-3-methylthiophene-2,4-dicarboxylate
• 别名: dimethyl 5-[(3-chloropropanoyl)amino]-3-methylthiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD01834983
• PubChem SID: 164309095
• PubChem CID: 1714033

理论计算性质

• Acid pKa: 9.914807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2345495
• LogD (pH = 7.4): 3.2333062
• Log P: 3.2345655
• 摩尔折射率: 75.5152 cm^3
• 极化性: 28.434856 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.523

产品相关信息

• 纯度: 95%