2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(4-fluorophenyl)acetamide

• ChemBase编号: 279423
• 分子式: C12H11ClFNO3S
• 平均质量: 303.7370432
• 单一同位素质量: 303.01322012
• SMILES: S1(=O)(=O)CC(C=C1)N(C(=O)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)F)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H11ClFNO3S/c13-7-12(16)15(10-3-1-9(14)2-4-10)11-5-6-19(17,18)8-11/h1-6,11H,7-8H2
• InChIKey: WTGCGIBZJUIOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-fluorophenyl)acetamide
• IUPAC传统名: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(4-fluorophenyl)acetamide
• 别名: 2-chloro-N-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)-N-(4-fluorophenyl)acetamide

登记号

• MDL号: MFCD01123446
• PubChem SID: 164335333
• PubChem CID: 16642940

理论计算性质

• Acid pKa: 14.652012
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8513164
• LogD (pH = 7.4): 0.85131633
• Log P: 0.8513164
• 摩尔折射率: 69.4676 cm^3
• 极化性: 27.434258 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.633

产品相关信息

• 纯度: 95%