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

• ChemBase编号: 84262
• 分子式: C14H9Cl4N3O2
• 平均质量: 393.05216
• 单一同位素质量: 390.94488726
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nc1cccc(c1Cl)Cl
• Canonical SMILES: O=C(Nc1cccc(c1Cl)Cl)NC(=O)c1c(C)cc(nc1Cl)Cl
• InChI: InChI=1S/C14H9Cl4N3O2/c1-6-5-9(16)20-12(18)10(6)13(22)21-14(23)19-8-4-2-3-7(15)11(8)17/h2-5H,1H3,(H2,19,21,22,23)
• InChIKey: AXYCJNAWIFPXEB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00124983
• PubChem SID: 162071378
• PubChem CID: 2781766

理论计算性质

• Acid pKa: 6.877833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8546653
• LogD (pH = 7.4): 4.2521915
• Log P: 4.8724756
• 摩尔折射率: 94.0602 cm^3
• 极化性: 34.5776 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