methyl 5-tert-butyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase编号: 81604
• 分子式: C13H14Cl3NO3S
• 平均质量: 370.67916
• 单一同位素质量: 368.97599735
• SMILES: s1c(c(cc1C(C)(C)C)NC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)C(=C(Cl)Cl)Cl)C(C)(C)C
• InChI: InChI=1S/C13H14Cl3NO3S/c1-13(2,3)7-5-6(9(21-7)12(19)20-4)17-11(18)8(14)10(15)16/h5H,1-4H3,(H,17,18)
• InChIKey: NQDBPFBQHBVKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-tert-butyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• IUPAC传统名: methyl 5-tert-butyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• 别名: methyl 5-(tert-butyl)-3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxylate

登记号

• MDL号: MFCD00103618
• PubChem SID: 162068723
• PubChem CID: 2777506

理论计算性质

• Acid pKa: 10.952414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3543825
• LogD (pH = 7.4): 5.354268
• Log P: 5.354384
• 摩尔折射率: 98.1248 cm^3
• 极化性: 32.97863 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false