[(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloro-4-methylpyridine-3-carbonyl)carbamate

• ChemBase编号: 84289
• 分子式: C15H9Cl4N3O3
• 平均质量: 421.06226
• 单一同位素质量: 418.93980188
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)O/N=C/c1c(cccc1Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)O/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H9Cl4N3O3/c1-7-5-11(18)21-13(19)12(7)14(23)22-15(24)25-20-6-8-9(16)3-2-4-10(8)17/h2-6H,1H3,(H,22,23,24)
• InChIKey: UZIXMFCAANGRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloro-4-methylpyridine-3-carbonyl)carbamate
• IUPAC传统名: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloro-4-methylpyridine-3-carbonyl)carbamate
• 别名: (2,6-dichloro-4-methylpyridin-3-yl){[({[(2,6-dichlorophenyl)methylene]amino}oxy)carbonyl]amino}methanone

登记号

• MDL号: MFCD00207246
• PubChem SID: 162071405
• PubChem CID: 9582352

理论计算性质

• Acid pKa: 4.080025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1727357
• LogD (pH = 7.4): 3.5741022
• Log P: 5.49964
• 摩尔折射率: 98.7544 cm^3
• 极化性: 36.726532 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false