N-(furan-2-ylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)thiophene-2-carboxamide

• ChemBase编号: 95202
• 分子式: C14H10F3NO3S
• 平均质量: 329.2943096
• 单一同位素质量: 329.03334885
• SMILES: N(C(=O)c1cccs1)(/C=C/C(=O)C(F)(F)F)Cc1ccco1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccco1)/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO3S/c15-14(16,17)12(19)5-6-18(9-10-3-1-7-21-10)13(20)11-4-2-8-22-11/h1-8H,9H2
• InChIKey: WQQBZPOZGFNLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)thiophene-2-carboxamide
• 别名: N-(2-Furylmethyl)-N-(4,4,4-trifluoro-3-oxobut-1-enyl)thiophene-2-carboxamide

登记号

• MDL号: MFCD00278666
• PubChem SID: 162081852
• PubChem CID: 5709076

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3616064
• LogD (pH = 7.4): 3.3616064
• Log P: 3.3616064
• 摩尔折射率: 74.3923 cm^3
• 极化性: 26.880009 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true