[1-amino-2-(4-methylphenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate

• ChemBase编号: 86856
• 分子式: C15H13Cl2N3O3
• 平均质量: 354.18802
• 单一同位素质量: 353.03339665
• SMILES: n1c(c(cc(c1)Cl)C(=O)O/N=C(/COc1ccc(cc1)C)\N)Cl
• Canonical SMILES: Cc1ccc(cc1)OC/C(=N/OC(=O)c1cc(Cl)cnc1Cl)/N
• InChI: InChI=1S/C15H13Cl2N3O3/c1-9-2-4-11(5-3-9)22-8-13(18)20-23-15(21)12-6-10(16)7-19-14(12)17/h2-7H,8H2,1H3,(H2,18,20)
• InChIKey: KNBKCLHUGLZRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-amino-2-(4-methylphenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate
• IUPAC传统名: [1-amino-2-(4-methylphenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate
• 别名: O1-[(2,5-dichloro-3-pyridyl)carbonyl]-2-(4-methylphenoxy)ethanehydroximamide

登记号

• MDL号: MFCD00833293
• PubChem SID: 162073972
• PubChem CID: 9583188

理论计算性质

• Acid pKa: 18.60081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4742868
• LogD (pH = 7.4): 3.4743438
• Log P: 3.4743445
• 摩尔折射率: 87.749 cm^3
• 极化性: 33.53468 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true