[amino(4-methoxyphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate

• ChemBase编号: 86759
• 分子式: C14H11Cl2N3O3
• 平均质量: 340.16144
• 单一同位素质量: 339.01774659
• SMILES: N(=C(\c1ccc(cc1)OC)/N)/OC(=O)c1c(ncc(c1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1)/C(=N/OC(=O)c1cc(Cl)cnc1Cl)/N
• InChI: InChI=1S/C14H11Cl2N3O3/c1-21-10-4-2-8(3-5-10)13(17)19-22-14(20)11-6-9(15)7-18-12(11)16/h2-7H,1H3,(H2,17,19)
• InChIKey: PLQWJPIMRPCHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-methoxyphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• IUPAC传统名: [amino(4-methoxyphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• 别名: O1-[(2,5-dichloro-3-pyridyl)carbonyl]-4-methoxybenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00275038
• PubChem SID: 162073875
• PubChem CID: 9583159

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1190653
• LogD (pH = 7.4): 3.140246
• Log P: 3.1405227
• 摩尔折射率: 83.8794 cm^3
• 极化性: 31.766747 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true