2-(5-acetylthiophen-3-yl)-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

• ChemBase编号: 743588
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: C(=O)(N1C(C=CC1)CCC)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CCCC1C=CCN1C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H19NO2S/c1-3-5-13-6-4-7-16(13)15(18)9-12-8-14(11(2)17)19-10-12/h4,6,8,10,13H,3,5,7,9H2,1-2H3
• InChIKey: SXXVVLNIGIUVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-(2-propyl-2,5-dihydropyrrol-1-yl)ethanone
• 别名: 1-{4-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4612894
• LogD (pH = 7.4): 2.4612894
• Log P: 2.4612894
• 摩尔折射率: 78.1673 cm^3
• 极化性: 29.546513 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.2
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5