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

• ChemBase编号: 95351
• 分子式: C16H10ClF5N2O4
• 平均质量: 424.706616
• 单一同位素质量: 424.02492559
• SMILES: N(C(=O)c1c(ccc(c1OC)Cl)OC)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)Cl
• InChI: InChI=1S/C16H10ClF5N2O4/c1-27-6-4-3-5(17)14(28-2)7(6)15(25)24-16(26)23-13-11(21)9(19)8(18)10(20)12(13)22/h3-4H,1-2H3,(H2,23,24,25,26)
• InChIKey: CAYOLWIRUJKUBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00828871
• PubChem SID: 162082001
• PubChem CID: 2779621

理论计算性质

• Acid pKa: 6.5036893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6811717
• LogD (pH = 7.4): 2.8096552
• Log P: 3.7224052
• 摩尔折射率: 88.6473 cm^3
• 极化性: 31.94205 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: true