3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(3-methoxyphenyl)urea

• ChemBase编号: 96412
• 分子式: C14H11ClF3N3O2
• 平均质量: 345.7042496
• 单一同位素质量: 345.04918895
• SMILES: N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)Nc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11ClF3N3O2/c1-23-10-4-2-3-9(7-10)19-13(22)21-12-6-8(14(16,17)18)5-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
• InChIKey: CRAAGESJZGNTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(3-methoxyphenyl)urea
• IUPAC传统名: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(3-methoxyphenyl)urea
• 别名: N-[6-Chloro-4-(trifluoromethyl)-2-pyridyl]-N'-(3-methoxyphenyl)urea

登记号

• MDL号: MFCD00220902
• PubChem SID: 162083061
• PubChem CID: 2781463

理论计算性质

• Acid pKa: 10.854725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.039837
• LogD (pH = 7.4): 4.0396943
• Log P: 4.0398393
• 摩尔折射率: 82.5124 cm^3
• 极化性: 28.94125 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true