[(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase编号: 84283
• 分子式: C13H7Cl4N3O2
• 平均质量: 379.02558
• 单一同位素质量: 376.9292372
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C/c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H7Cl4N3O2/c14-9-2-1-3-10(15)8(9)6-18-22-13(21)19-7-4-11(16)20-12(17)5-7/h1-6H,(H,19,20,21)
• InChIKey: YDANLJXFSXYQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC传统名: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• 别名: 2,6-dichloro-4-{[({[(2,6-dichlorophenyl)methylene]amino}oxy)carbonyl]amino}pyridine

登记号

• MDL号: MFCD00125008
• PubChem SID: 162071399
• PubChem CID: 9582351

理论计算性质

• 极化性: 33.177536 Å^3
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 11.966813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3846803
• LogD (pH = 7.4): 5.3846693
• Log P: 5.3846807
• 摩尔折射率: 89.9319 cm^3