ethyl 2-(2-chloroacetamido)-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 246000
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: c1(c(c(c(n1Cc1occc1)C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(C)c(n(c1NC(=O)CCl)Cc1ccco1)C
• InChI: InChI=1S/C16H19ClN2O4/c1-4-22-16(21)14-10(2)11(3)19(9-12-6-5-7-23-12)15(14)18-13(20)8-17/h5-7H,4,8-9H2,1-3H3,(H,18,20)
• InChIKey: JAITUPCKCYANBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-1-(furan-2-ylmethyl)-4,5-dimethylpyrrole-3-carboxylate
• 别名: ethyl 2-[(chloroacetyl)amino]-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD06660777
• PubChem SID: 164301910
• PubChem CID: 4961894

理论计算性质

• Acid pKa: 12.99324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6491385
• LogD (pH = 7.4): 3.6491375
• Log P: 3.6491387
• 摩尔折射率: 88.5513 cm^3
• 极化性: 32.859573 Å^3
• 极化表面积: 73.47 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): 3.832

产品相关信息

• 纯度: 95%