2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 233475
• 分子式: C16H17ClFNO
• 平均质量: 293.7636832
• 单一同位素质量: 293.09827007
• SMILES: c1(c(n(c(c1)C)CCc1ccc(F)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C16H17ClFNO/c1-11-9-15(16(20)10-17)12(2)19(11)8-7-13-3-5-14(18)6-4-13/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: HNAVZTPPCSBHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl}ethanone
• 别名: 2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethanone

登记号

• MDL号: MFCD04606908
• PubChem SID: 164289385
• PubChem CID: 2442137

理论计算性质

• Acid pKa: 15.358815
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9267561
• LogD (pH = 7.4): 3.9267561
• Log P: 3.9267561
• 摩尔折射率: 80.7529 cm^3
• 极化性: 29.915459 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.187

产品相关信息

• 纯度: 95%