1-[5-(3-cyclohexylprop-1-yn-1-yl)thiophen-2-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 82920
• 分子式: C20H20OS2
• 平均质量: 340.5022
• 单一同位素质量: 340.09555726
• SMILES: s1c(ccc1C#CCC1CCCCC1)C(=O)/C=C/c1cccs1
• Canonical SMILES: O=C(c1ccc(s1)C#CCC1CCCCC1)/C=C/c1cccs1
• InChI: InChI=1S/C20H20OS2/c21-19(13-11-17-10-5-15-22-17)20-14-12-18(23-20)9-4-8-16-6-2-1-3-7-16/h5,10-16H,1-3,6-8H2
• InChIKey: TYOGGFOGRQPGBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02089777
• PubChem SID: 162070039
• PubChem CID: 5709065

理论计算性质

• Acid pKa: 14.600251
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.8819294
• LogD (pH = 7.4): 6.8819294
• Log P: 6.8819294
• 摩尔折射率: 96.8654 cm^3
• 极化性: 37.392735 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false