3-(5-chloropentyl)-1-(2,4-difluorophenyl)urea

• ChemBase编号: 95640
• 分子式: C12H15ClF2N2O
• 平均质量: 276.7101064
• 单一同位素质量: 276.08409723
• SMILES: N(c1c(cc(cc1)F)F)C(=O)NCCCCCCl
• Canonical SMILES: ClCCCCCNC(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C12H15ClF2N2O/c13-6-2-1-3-7-16-12(18)17-11-5-4-9(14)8-10(11)15/h4-5,8H,1-3,6-7H2,(H2,16,17,18)
• InChIKey: WXBWLPAZPIFJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloropentyl)-1-(2,4-difluorophenyl)urea
• IUPAC传统名: 3-(5-chloropentyl)-1-(2,4-difluorophenyl)urea
• 别名: N-(5-chloropentyl)-N'-(2,4-difluorophenyl)urea

登记号

• MDL号: MFCD02089587
• PubChem SID: 162082289
• PubChem CID: 2780155

理论计算性质

• Acid pKa: 11.6386175
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.0728712
• LogD (pH = 7.4): 3.0728476
• Log P: 3.0728714
• 摩尔折射率: 68.3815 cm^3
• 极化性: 25.025429 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true