1-(2-acetyl-5-tert-butylthiophen-3-yl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 81721
• 分子式: C15H17NO3S
• 平均质量: 291.36538
• 单一同位素质量: 291.09291441
• SMILES: N1(c2c(sc(c2)C(C)(C)C)C(=O)C)C(=O)C=C(C1=O)C
• Canonical SMILES: CC1=CC(=O)N(C1=O)c1cc(sc1C(=O)C)C(C)(C)C
• InChI: InChI=1S/C15H17NO3S/c1-8-6-12(18)16(14(8)19)10-7-11(15(3,4)5)20-13(10)9(2)17/h6-7H,1-5H3
• InChIKey: SOSSYFHGBGQUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-acetyl-5-tert-butylthiophen-3-yl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-(2-acetyl-5-tert-butylthiophen-3-yl)-3-methylpyrrole-2,5-dione
• 别名: 1-[2-acetyl-5-(tert-butyl)-3-thienyl]-3-methyl-1H-pyrrole-2,5-dione

登记号

• MDL号: MFCD01570141
• PubChem SID: 162068840
• PubChem CID: 2777673

理论计算性质

• Acid pKa: 14.581157
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.789305
• LogD (pH = 7.4): 2.7893066
• Log P: 2.7893066
• 摩尔折射率: 78.1255 cm^3
• 极化性: 29.562914 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true