4-ethyl 2-prop-2-en-1-yl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 232074
• 分子式: C14H16ClNO5S
• 平均质量: 345.79854
• 单一同位素质量: 345.0437713
• SMILES: c1(c(c(c(s1)C(=O)OCC=C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: C=CCOC(=O)c1sc(c(c1C)C(=O)OCC)NC(=O)CCl
• InChI: InChI=1S/C14H16ClNO5S/c1-4-6-21-14(19)11-8(3)10(13(18)20-5-2)12(22-11)16-9(17)7-15/h4H,1,5-7H2,2-3H3,(H,16,17)
• InChIKey: YOFMEQOUFWTHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl 2-prop-2-en-1-yl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 4-ethyl 2-prop-2-en-1-yl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• 别名: 5-(2-Chloro-acetylamino)-3-methyl-thiophene-2,4-dicarboxylic acid 2-allyl ester 4-ethyl ester

登记号

• MDL号: MFCD04621693
• PubChem SID: 164287984
• PubChem CID: 2394022

理论计算性质

• Acid pKa: 9.702132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0855846
• LogD (pH = 7.4): 4.0835576
• Log P: 4.0856104
• 摩尔折射率: 84.7271 cm^3
• 极化性: 31.814667 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.847

产品相关信息

• 纯度: 95%