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

• ChemBase编号: 247762
• 分子式: C16H19ClN2O3S
• 平均质量: 354.85166
• 单一同位素质量: 354.08049116
• SMILES: c1(c(c(c(n1Cc1sccc1)C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(C)c(n(c1NC(=O)CCl)Cc1cccs1)C
• InChI: InChI=1S/C16H19ClN2O3S/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: PEWMHPVWGWDMOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655473
• PubChem SID: 164303672
• PubChem CID: 2560516

理论计算性质

• Acid pKa: 13.000746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5017734
• LogD (pH = 7.4): 4.5017724
• Log P: 4.5017734
• 摩尔折射率: 93.0503 cm^3
• 极化性: 34.631405 Å^3
• 极化表面积: 60.33 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): 4.302

产品相关信息

• 纯度: 95%