1-{5-[3-(dimethylamino)prop-1-yn-1-yl]thiophen-2-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 82867
• 分子式: C16H15NOS2
• 平均质量: 301.4264
• 单一同位素质量: 301.05950611
• SMILES: s1c(ccc1C#CCN(C)C)C(=O)/C=C/c1cccs1
• Canonical SMILES: CN(CC#Cc1ccc(s1)C(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C16H15NOS2/c1-17(2)11-3-5-14-8-10-16(20-14)15(18)9-7-13-6-4-12-19-13/h4,6-10,12H,11H2,1-2H3
• InChIKey: JKHJITNRLFQNBM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00208834
• PubChem SID: 162069986
• PubChem CID: 5709052

理论计算性质

• Acid pKa: 14.594274
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9256094
• LogD (pH = 7.4): 4.1622367
• Log P: 4.263768
• 摩尔折射率: 84.6155 cm^3
• 极化性: 32.282562 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true