1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 82840
• 分子式: C19H18O3S
• 平均质量: 326.40942
• 单一同位素质量: 326.09766544
• SMILES: s1c(ccc1C#CC(O)(C)C)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C19H18O3S/c1-19(2,21)13-12-16-9-11-18(23-16)17(20)10-6-14-4-7-15(22-3)8-5-14/h4-11,21H,1-3H3
• InChIKey: UMZPMYMOXIMCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• 别名: 1-[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thienyl]-3-(4-methoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00203751
• PubChem SID: 162069959
• PubChem CID: 5379034

理论计算性质

• Acid pKa: 13.6416645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1816206
• LogD (pH = 7.4): 4.1816206
• Log P: 4.1816206
• 摩尔折射率: 91.519 cm^3
• 极化性: 35.239277 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true