methyl 5-tert-butyl-3-(2-chloroacetamido)thiophene-2-carboxylate

• ChemBase编号: 81605
• 分子式: C12H16ClNO3S
• 平均质量: 289.77834
• 单一同位素质量: 289.05394206
• SMILES: s1c(c(cc1C(C)(C)C)NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C12H16ClNO3S/c1-12(2,3)8-5-7(14-9(15)6-13)10(18-8)11(16)17-4/h5H,6H2,1-4H3,(H,14,15)
• InChIKey: WCWPORZBIXCMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-tert-butyl-3-(2-chloroacetamido)thiophene-2-carboxylate
• IUPAC传统名: methyl 5-tert-butyl-3-(2-chloroacetamido)thiophene-2-carboxylate
• 别名: methyl 5-(tert-butyl)-3-[(2-chloroacetyl)amino]thiophene-2-carboxylate

登记号

• MDL号: MFCD00103619
• PubChem SID: 162068724
• PubChem CID: 2777508

理论计算性质

• Acid pKa: 11.35911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9921534
• LogD (pH = 7.4): 3.9921086
• Log P: 3.9921541
• 摩尔折射率: 73.0394 cm^3
• 极化性: 27.529583 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: true