3-(3-bromo-5-chloro-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea

• ChemBase编号: 95356
• 分子式: C16H9BrClF5N2O4
• 平均质量: 503.602676
• 单一同位素质量: 501.93543756
• SMILES: N(C(=O)c1c(c(cc(c1OC)Br)Cl)OC)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: COc1c(Cl)cc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)Br
• InChI: InChI=1S/C16H9BrClF5N2O4/c1-28-13-4(17)3-5(18)14(29-2)6(13)15(26)25-16(27)24-12-10(22)8(20)7(19)9(21)11(12)23/h3H,1-2H3,(H2,24,25,26,27)
• InChIKey: LQBPMOUGSVOXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-bromo-5-chloro-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea
• IUPAC传统名: 3-(3-bromo-5-chloro-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea
• 别名: N-(3-bromo-5-chloro-2,6-dimethoxybenzoyl)-N'-(2,3,4,5,6-pentafluorophenyl)urea

登记号

• PubChem SID: 162104936
• PubChem CID: 2779635

理论计算性质

• Acid pKa: 6.4489717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.444781
• LogD (pH = 7.4): 3.534307
• Log P: 4.491158
• 摩尔折射率: 96.2701 cm^3
• 极化性: 35.120777 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false