ethyl 4-carbamoyl-5-(2-chloroacetamido)-2-methylfuran-3-carboxylate

• ChemBase编号: 251380
• 分子式: C11H13ClN2O5
• 平均质量: 288.68432
• 单一同位素质量: 288.05129921
• SMILES: c1(c(c(oc1NC(=O)CCl)C)C(=O)OCC)C(=O)N
• Canonical SMILES: CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)CCl
• InChI: InChI=1S/C11H13ClN2O5/c1-3-18-11(17)7-5(2)19-10(8(7)9(13)16)14-6(15)4-12/h3-4H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: UOFLJWNRFMTFIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07689451
• PubChem SID: 164307290
• PubChem CID: 7131767

理论计算性质

• Acid pKa: 9.184268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0382378
• LogD (pH = 7.4): 1.031605
• Log P: 1.038323
• 摩尔折射率: 68.4429 cm^3
• 极化性: 25.076792 Å^3
• 极化表面积: 111.63 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: 150 - 152°C
• 疏水性(logP): 1.124

产品相关信息

• 纯度: 95%