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

• ChemBase编号: 82842
• 分子式: C18H15ClO2S
• 平均质量: 330.8285
• 单一同位素质量: 330.0481284
• SMILES: s1c(ccc1C#CC(O)(C)C)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H15ClO2S/c1-18(2,21)12-11-15-8-10-17(22-15)16(20)9-5-13-3-6-14(19)7-4-13/h3-10,21H,1-2H3
• InChIKey: CEQGXXUEKNFDGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00203753
• PubChem SID: 162069961
• PubChem CID: 5363880

理论计算性质

• Acid pKa: 13.640362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9433365
• LogD (pH = 7.4): 4.9433365
• Log P: 4.9433365
• 摩尔折射率: 89.8606 cm^3
• 极化性: 34.58844 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true