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

• ChemBase编号: 236899
• 分子式: C15H13Cl2F2NO2
• 平均质量: 348.1720264
• 单一同位素质量: 347.02914046
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(OC(F)F)cc1)Cl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)Cl)OC(F)F)C
• InChI: InChI=1S/C15H13Cl2F2NO2/c1-8-5-11(13(21)7-16)9(2)20(8)10-3-4-14(12(17)6-10)22-15(18)19/h3-6,15H,7H2,1-2H3
• InChIKey: KOMWRPDTEHZNQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06350976
• PubChem SID: 164292809
• PubChem CID: 2094132

理论计算性质

• Acid pKa: 15.31977
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6099
• LogD (pH = 7.4): 3.6099
• Log P: 3.6099
• 摩尔折射率: 92.5427 cm^3
• 极化性: 31.373444 Å^3
• 极化表面积: 31.23 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): 4.829

产品相关信息

• 纯度: 95%