1-[4-(4-chlorophenoxy)phenyl]-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea

• ChemBase编号: 84268
• 分子式: C20H14Cl3N3O3
• 平均质量: 450.70246
• 单一同位素质量: 449.01007436
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)Nc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C20H14Cl3N3O3/c1-11-10-16(22)25-18(23)17(11)19(27)26-20(28)24-13-4-8-15(9-5-13)29-14-6-2-12(21)3-7-14/h2-10H,1H3,(H2,24,26,27,28)
• InChIKey: OTPCDSGIUGQDPM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00124988
• PubChem SID: 162071384
• PubChem CID: 2781777

理论计算性质

• Acid pKa: 6.920892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.7525587
• LogD (pH = 7.4): 5.1796737
• Log P: 5.768718
• 摩尔折射率: 115.4962 cm^3
• 极化性: 42.842987 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false