1-(4-chlorophenyl)-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea

• ChemBase编号: 84261
• 分子式: C14H10Cl3N3O2
• 平均质量: 358.6071
• 单一同位素质量: 356.98385962
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H10Cl3N3O2/c1-7-6-10(16)19-12(17)11(7)13(21)20-14(22)18-9-4-2-8(15)3-5-9/h2-6H,1H3,(H2,18,20,21,22)
• InChIKey: DJXXGPXLUUEXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea
• IUPAC传统名: 1-(4-chlorophenyl)-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea
• 别名: N-(4-chlorophenyl)-N'-[(2,6-dichloro-4-methyl-3-pyridyl)carbonyl]urea

登记号

• MDL号: MFCD00124982
• PubChem SID: 162071377
• PubChem CID: 592806

理论计算性质

• Acid pKa: 6.9158316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2520857
• LogD (pH = 7.4): 3.6757483
• Log P: 4.2684307
• 摩尔折射率: 89.2554 cm^3
• 极化性: 32.578304 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true