methyl 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase编号: 81764
• 分子式: C19H18Cl3NO3S
• 平均质量: 446.77512
• 单一同位素质量: 445.00729748
• SMILES: s1c(c(cc1c1ccc(cc1)C(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)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H18Cl3NO3S/c1-19(2,3)11-7-5-10(6-8-11)13-9-12(15(27-13)18(25)26-4)23-17(24)14(20)16(21)22/h5-9H,1-4H3,(H,23,24)
• InChIKey: YGUZXGFWEDCSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• IUPAC传统名: methyl 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• 别名: Methyl 5-(4-tert-butylphenyl)-3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxylate; Methyl 5-[4-(tert-butyl)phenyl]-3-[(2,3,3-trichloroallanoyl)amino]thiophene-2-carboxylate

登记号

• MDL号: MFCD01935291
• PubChem SID: 162068883
• PubChem CID: 2777731

理论计算性质

• Acid pKa: 10.913664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.8658743
• LogD (pH = 7.4): 6.8657494
• Log P: 6.8658757
• 摩尔折射率: 123.261 cm^3
• 极化性: 43.73795 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant